N-[1-[[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[17-hydroxy-21-(1H-imidazol-5-ylmethyl)-9,12-bis(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: 343195b5-84af-4de8-bd36-02d0b0973478
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N-[1-[[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[17-hydroxy-21-(1H-imidazol-5-ylmethyl)-9,12-bis(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): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(=CNC(C(=O)N4CC(CC4C(=O)N1)O)CC5=CN=CN5)C(=O)N6CCCC6C(=O)NC(CC(C)C)C(=O)NC(CC7=CC=CC=C7)C(=O)NCC(=O)N)C(C)C)CC(C)C
• SMILES (Isomeric): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(=CNC(C(=O)N4CC(CC4C(=O)N1)O)CC5=CN=CN5)C(=O)N6CCCC6C(=O)NC(CC(C)C)C(=O)NC(CC7=CC=CC=C7)C(=O)NCC(=O)N)C(C)C)CC(C)C
• InChI: InChI=1S/C63H93N15O13/c1-34(2)23-41(54(82)69-43(53(81)67-31-51(64)80)26-38-15-10-9-11-16-38)70-56(84)47-17-12-20-75(47)62(90)46-30-66-44(27-39-29-65-33-68-39)60(88)78-32-40(79)28-50(78)58(86)71-42(24-35(3)4)55(83)72-45(25-36(5)6)61(89)77-22-14-19-49(77)63(91)76-21-13-18-48(76)57(85)74-52(37(7)8)59(87)73-46/h9-11,15-16,29-30,33-37,40-45,47-50,52,66,79H,12-14,17-28,31-32H2,1-8H3,(H2,64,80)(H,65,68)(H,67,81)(H,69,82)(H,70,84)(H,71,86)(H,72,83)(H,73,87)(H,74,85)
• InChI Key: JJVLKNPMJLHQSL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₃N₁₅O₁₃
• Molecular Weight: 1268.50 g/mol
• Exact Mass: 1267.70772808 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8665	86.65%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6162	61.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8078	80.78%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	+	0.9752	97.52%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8819	88.19%
CYP3A4 substrate	+	0.7533	75.33%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8376	83.76%
CYP3A4 inhibition	-	0.8927	89.27%
CYP2C9 inhibition	-	0.8018	80.18%
CYP2C19 inhibition	-	0.7867	78.67%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8906	89.06%
CYP2C8 inhibition	+	0.8201	82.01%
CYP inhibitory promiscuity	-	0.9041	90.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5871	58.71%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7720	77.20%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6840	68.40%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6314	63.14%
skin sensitisation	-	0.8753	87.53%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.5964	59.64%
Estrogen receptor binding	+	0.6262	62.62%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	+	0.6808	68.08%
Glucocorticoid receptor binding	+	0.7635	76.35%
Aromatase binding	+	0.7471	74.71%
PPAR gamma	+	0.7623	76.23%
Honey bee toxicity	-	0.6611	66.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7440	74.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.93%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.80%	97.64%
CHEMBL230	P35354	Cyclooxygenase-2	99.73%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL3837	P07711	Cathepsin L	99.25%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.58%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	97.48%	91.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.47%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.29%	82.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.02%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.99%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.58%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.45%	94.45%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.07%	88.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.81%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.79%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.22%	82.69%
CHEMBL2514	O95665	Neurotensin receptor 2	94.18%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.08%	97.23%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.03%	98.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.77%	88.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.42%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.21%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.20%	90.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.79%	96.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.65%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	90.50%	90.20%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.11%	94.66%
CHEMBL3524	P56524	Histone deacetylase 4	90.03%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.46%	85.14%
CHEMBL3729	P22748	Carbonic anhydrase IV	89.43%	99.23%
CHEMBL4123	P30989	Neurotensin receptor 1	89.27%	96.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.19%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.46%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.43%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.21%	91.11%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	87.51%	97.79%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.36%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.83%	98.94%
CHEMBL4801	P29466	Caspase-1	86.76%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.51%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.23%	95.89%
CHEMBL5028	O14672	ADAM10	85.33%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.96%	97.25%
CHEMBL1801	P00747	Plasminogen	83.77%	92.44%
CHEMBL2535	P11166	Glucose transporter	83.27%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.07%	90.24%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.91%	97.43%
CHEMBL4447	Q9Y337	Kallikrein 5	81.75%	87.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.48%	96.31%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.14%	85.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.70%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.50%	91.19%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.30%	85.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162981842
• LOTUS: LTS0075158
• wikiData: Q105129975