(2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,5Z,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carboxamide

Details

• Internal ID: 6274f314-f7ef-4dec-b476-2bd0fd8efafa
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,5Z,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C3=CNC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N3)CC6=CC=CC=C6)C(C)C)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C/3=C/N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N3)CC6=CC=CC=C6)C(C)C)C(C)C
• InChI: InChI=1S/C58H83N11O10/c1-9-36(8)48(49(59)70)66-51(72)40(30-37-19-12-10-13-20-37)61-50(71)39(29-33(2)3)62-52(73)43-23-17-27-68(43)57(78)42-32-60-47(35(6)7)58(79)69-28-18-25-45(69)54(75)65-46(34(4)5)55(76)63-41(31-38-21-14-11-15-22-38)56(77)67-26-16-24-44(67)53(74)64-42/h10-15,19-22,32-36,39-41,43-48,60H,9,16-18,23-31H2,1-8H3,(H2,59,70)(H,61,71)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,72)/b42-32-/t36-,39-,40-,41-,43-,44-,45-,46-,47-,48-/m0/s1
• InChI Key: VHZSUFXMZMOKFL-UPHHWZSUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₃N₁₁O₁₀
• Molecular Weight: 1094.30 g/mol
• Exact Mass: 1093.63243789 g/mol
• Topological Polar Surface Area (TPSA): 291.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9401	94.01%
Caco-2	-	0.8654	86.54%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6323	63.23%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9434	94.34%
P-glycoprotein inhibitior	+	0.7481	74.81%
P-glycoprotein substrate	+	0.8749	87.49%
CYP3A4 substrate	+	0.7344	73.44%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	+	0.5590	55.90%
CYP2C9 inhibition	-	0.6787	67.87%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.8921	89.21%
CYP1A2 inhibition	-	0.8653	86.53%
CYP2C8 inhibition	+	0.7212	72.12%
CYP inhibitory promiscuity	-	0.8684	86.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8993	89.93%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6500	65.00%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7064	70.64%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5064	50.64%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	+	0.7881	78.81%
Androgen receptor binding	+	0.7341	73.41%
Thyroid receptor binding	+	0.6011	60.11%
Glucocorticoid receptor binding	+	0.7106	71.06%
Aromatase binding	+	0.6821	68.21%
PPAR gamma	+	0.8278	82.78%
Honey bee toxicity	-	0.7578	75.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5262	52.62%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.97%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.53%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	99.46%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.41%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.56%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.34%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.14%	93.03%
CHEMBL2514	O95665	Neurotensin receptor 2	95.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.66%	98.24%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.75%	97.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.21%	96.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.32%	82.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.23%	91.81%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.69%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.52%	93.00%
CHEMBL4123	P30989	Neurotensin receptor 1	90.83%	96.67%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.62%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.59%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.42%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.30%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.29%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.83%	88.56%
CHEMBL4801	P29466	Caspase-1	89.69%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.47%	93.56%
CHEMBL204	P00734	Thrombin	88.77%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	88.73%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	88.68%	95.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.18%	99.18%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.34%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.06%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.31%	88.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.11%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.59%	90.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.14%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	82.96%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	82.23%	92.97%
CHEMBL5028	O14672	ADAM10	82.05%	97.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.14%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156015742
• LOTUS: LTS0245958
• wikiData: Q105286703