CID 146683897

Details

• Internal ID: 1224d9ae-f5ca-4747-88f0-b875fc1ea2db
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[6-[4-(4-hydroxyphenyl)butanoylamino]hexanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES (Canonical): CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(CC(C)C)N(C)C(=O)CCCCCNC(=O)CCCC3=CC=C(C=C3)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCNC(=O)CCCC3=CC=C(C=C3)O
• InChI: InChI=1S/C61H95N9O12/c1-13-41(8)53(66-56(76)47(36-38(2)3)67(9)51(74)27-18-15-19-34-63-50(73)26-20-24-42-28-30-44(71)31-29-42)60(80)69(11)54(40(6)7)57(77)64-45(32-33-49(62)72)55(75)65-52(39(4)5)59(79)68(10)48(37-43-22-16-14-17-23-43)58(78)70-35-21-25-46(70)61(81)82-12/h14,16-17,22-23,28-31,38-41,45-48,52-54,71H,13,15,18-21,24-27,32-37H2,1-12H3,(H2,62,72)(H,63,73)(H,64,77)(H,65,75)(H,66,76)/t41-,45-,46-,47-,48+,52+,53-,54+/m0/s1
• InChI Key: MBRGVPJSDHLXNJ-UMAFDXPGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₅N₉O₁₂
• Molecular Weight: 1146.50 g/mol
• Exact Mass: 1145.71001950 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 34

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8136	81.36%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8285	82.85%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9704	97.04%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8949	89.49%
CYP3A4 substrate	+	0.7568	75.68%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8312	83.12%
CYP3A4 inhibition	+	0.5938	59.38%
CYP2C9 inhibition	-	0.7071	70.71%
CYP2C19 inhibition	-	0.6949	69.49%
CYP2D6 inhibition	-	0.8241	82.41%
CYP1A2 inhibition	-	0.9560	95.60%
CYP2C8 inhibition	+	0.7647	76.47%
CYP inhibitory promiscuity	-	0.8907	89.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7955	79.55%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6689	66.89%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.9071	90.71%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.6529	65.29%
Estrogen receptor binding	+	0.7045	70.45%
Androgen receptor binding	+	0.7361	73.61%
Thyroid receptor binding	+	0.6418	64.18%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	+	0.7062	70.62%
PPAR gamma	+	0.8056	80.56%
Honey bee toxicity	-	0.6431	64.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9543	95.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.84%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.33%	95.17%
CHEMBL2514	O95665	Neurotensin receptor 2	98.28%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.16%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.59%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	96.67%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.58%	93.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	96.55%	90.24%
CHEMBL4072	P07858	Cathepsin B	96.36%	93.67%
CHEMBL221	P23219	Cyclooxygenase-1	96.16%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.83%	98.24%
CHEMBL340	P08684	Cytochrome P450 3A4	94.96%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.48%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.42%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	93.89%	95.52%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.88%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	93.35%	96.25%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.92%	83.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.73%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.68%	95.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.37%	96.67%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.20%	95.34%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.75%	82.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.58%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.46%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.37%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.14%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.79%	90.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.57%	89.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.07%	85.31%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.63%	97.21%
CHEMBL204	P00734	Thrombin	87.27%	96.01%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.09%	93.81%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.78%	82.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.63%	91.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.61%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	86.44%	90.20%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.20%	96.37%
CHEMBL237	P41145	Kappa opioid receptor	86.12%	98.10%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.06%	94.66%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.83%	87.16%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.44%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.18%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	83.01%	89.63%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	82.90%	98.00%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.71%	90.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.45%	97.23%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.09%	86.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.31%	93.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.18%	96.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683897
• LOTUS: LTS0067300
• wikiData: Q104203142