Trichorovin-Vb

Details

• Internal ID: 1827815f-4937-4629-a538-9b3b2dd7f2b5
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C57H100N12O13/c1-30(2)24-36(59-47(75)40(28-44(58)72)64-52(80)55(12,13)65-35(11)71)45(73)60-38(26-32(5)6)48(76)66-56(14,15)53(81)68-22-18-20-42(68)50(78)62-37(25-31(3)4)46(74)61-39(27-33(7)8)49(77)67-57(16,17)54(82)69-23-19-21-43(69)51(79)63-41(29-70)34(9)10/h30-34,36-43,70H,18-29H2,1-17H3,(H2,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,80)(H,65,71)(H,66,76)(H,67,77)
• InChI Key: FQNMAOLKCZCGJN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀N₁₂O₁₃
• Molecular Weight: 1161.50 g/mol
• Exact Mass: 1160.75328129 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 31

Synonyms

• RefChem:191255
• 2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)butanediimidate
• 2-((2-acetamido-2-methylpropanoyl)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylbutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)butanediamide
• 2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-{1-[(1-{[1-(2-{[1-({1-[(1-{2-[(1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}butanediimidate
• 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• CHEBI:199022

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4868	48.68%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6841	68.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9387	93.87%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8048	80.48%
CYP3A4 substrate	+	0.6917	69.17%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.8046	80.46%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.8076	80.76%
CYP2D6 inhibition	-	0.8875	88.75%
CYP1A2 inhibition	-	0.9067	90.67%
CYP2C8 inhibition	-	0.7157	71.57%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7668	76.68%
Skin corrosion	-	0.8934	89.34%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3917	39.17%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4796	47.96%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	+	0.6851	68.51%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	+	0.6008	60.08%
Glucocorticoid receptor binding	+	0.6943	69.43%
Aromatase binding	+	0.7237	72.37%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.8505	85.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6004	60.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.05%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL3468	P55210	Caspase-7	97.86%	95.68%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	97.67%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.30%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.70%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.66%	93.56%
CHEMBL4801	P29466	Caspase-1	95.50%	96.85%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.01%	94.66%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.93%	98.24%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.77%	96.03%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	94.46%	92.38%
CHEMBL4123	P30989	Neurotensin receptor 1	94.40%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	93.14%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.88%	97.14%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.85%	97.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.58%	92.12%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.50%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	92.46%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.36%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.29%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.11%	97.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.87%	83.10%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.66%	96.31%
CHEMBL340	P08684	Cytochrome P450 3A4	91.61%	91.19%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.34%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.30%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.81%	97.43%
CHEMBL3176	O43603	Galanin receptor 2	90.32%	98.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.09%	96.67%
CHEMBL1801	P00747	Plasminogen	88.27%	92.44%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	88.24%	99.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.55%	94.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.54%	92.80%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.45%	83.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.97%	90.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.89%	93.33%
CHEMBL5028	O14672	ADAM10	84.70%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.69%	98.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.68%	97.47%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.51%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.03%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.79%	93.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.67%	95.27%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.57%	90.93%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.52%	97.29%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.47%	98.77%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.37%	98.57%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.26%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.88%	88.42%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.53%	95.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.52%	90.24%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.35%	97.56%
CHEMBL2334	P42574	Caspase-3	82.31%	98.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.16%	93.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.05%	97.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.91%	82.69%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.54%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.45%	99.18%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.37%	97.86%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.29%	94.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.76%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.55%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.46%	91.11%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.39%	81.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583578
• LOTUS: LTS0031802
• wikiData: Q75064086