(2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

Details

• Internal ID: 50bf26a8-cb57-4239-933a-b5405b1c62aa
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2=CNC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N2)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)/C/2=C/N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C
• InChI: InChI=1S/C66H95N13O12/c1-9-40(7)54(60(85)69-37-52(67)80)75-62(87)55(41(8)10-2)74-59(84)49-26-18-30-77(49)65(90)47-36-68-45(33-38(3)4)63(88)76-29-17-25-48(76)57(82)70-44(34-42-21-13-11-14-22-42)56(81)71-46(35-43-23-15-12-16-24-43)64(89)79-32-20-28-51(79)66(91)78-31-19-27-50(78)58(83)73-53(39(5)6)61(86)72-47/h11-16,21-24,36,38-41,44-46,48-51,53-55,68H,9-10,17-20,25-35,37H2,1-8H3,(H2,67,80)(H,69,85)(H,70,82)(H,71,81)(H,72,86)(H,73,83)(H,74,84)(H,75,87)/b47-36-/t40-,41-,44-,45-,46-,48-,49-,50-,51-,53-,54-,55-/m0/s1
• InChI Key: PWVGMUOAWMBHAU-KONYCJQDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₉₅N₁₃O₁₂
• Molecular Weight: 1262.50 g/mol
• Exact Mass: 1261.72231552 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9555	95.55%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5634	56.34%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8538	85.38%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9845	98.45%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.8710	87.10%
CYP3A4 substrate	+	0.7206	72.06%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.5836	58.36%
CYP2C9 inhibition	-	0.6944	69.44%
CYP2C19 inhibition	-	0.7209	72.09%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.8931	89.31%
CYP2C8 inhibition	+	0.6957	69.57%
CYP inhibitory promiscuity	-	0.9056	90.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7830	78.30%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7035	70.35%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8827	88.27%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7074	70.74%
Acute Oral Toxicity (c)	III	0.6399	63.99%
Estrogen receptor binding	+	0.6913	69.13%
Androgen receptor binding	+	0.7532	75.32%
Thyroid receptor binding	+	0.6288	62.88%
Glucocorticoid receptor binding	+	0.7695	76.95%
Aromatase binding	+	0.7125	71.25%
PPAR gamma	+	0.7877	78.77%
Honey bee toxicity	-	0.7780	77.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9630	96.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.95%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.03%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.95%	96.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.38%	82.38%
CHEMBL3524	P56524	Histone deacetylase 4	96.22%	92.97%
CHEMBL204	P00734	Thrombin	95.54%	96.01%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.01%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.55%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	94.24%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.03%	97.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.91%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.43%	90.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.24%	98.24%
CHEMBL230	P35354	Cyclooxygenase-2	92.76%	89.63%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.49%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.17%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.79%	95.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.69%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.18%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.14%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.81%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.61%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.24%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.85%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	85.11%	91.19%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.43%	88.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.01%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.55%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.31%	95.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.51%	88.42%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL3729	P22748	Carbonic anhydrase IV	81.67%	99.23%
CHEMBL4071	P08311	Cathepsin G	81.66%	94.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46912757
• LOTUS: LTS0069890
• wikiData: Q105216015