(4R)-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-(2-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid

Details

• Internal ID: 126a1d03-8978-41ab-a841-7ace3a3760d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (4R)-5-[[(2S,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-(2-methylpropanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)C(C)C)CCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C4=CSC(=N4)C(=O)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)NCCCC[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(=O)O)CC2=CN=CN2)CC3=CC=CC=C3)C(C)C)CCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C4=CSC(=N4)C(=O)C(C)C
• InChI: InChI=1S/C64H94N16O17S/c1-9-35(8)51(80-55(89)40(20-21-48(82)83)72-56(90)41(24-32(2)3)73-61(95)46-30-98-64(78-46)52(86)34(6)7)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)79-50(33(4)5)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,88)(H,80,89)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1
• InChI Key: MQDUDXZXXPNEAD-VQKFMQNUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₉₄N₁₆O₁₇S
• Molecular Weight: 1391.60 g/mol
• Exact Mass: 1390.67035677 g/mol
• Topological Polar Surface Area (TPSA): 551.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.35
• H-Bond Acceptor: 19
• H-Bond Donor: 16
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6767	67.67%
Caco-2	-	0.8652	86.52%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5328	53.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8456	84.56%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9805	98.05%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8961	89.61%
CYP3A4 substrate	+	0.7346	73.46%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.8632	86.32%
CYP2C9 inhibition	-	0.8439	84.39%
CYP2C19 inhibition	-	0.7928	79.28%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8557	85.57%
CYP2C8 inhibition	+	0.8078	80.78%
CYP inhibitory promiscuity	-	0.8133	81.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.7795	77.95%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6941	69.41%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8528	85.28%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9262	92.62%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	-	0.4751	47.51%
Androgen receptor binding	+	0.7432	74.32%
Thyroid receptor binding	+	0.7379	73.79%
Glucocorticoid receptor binding	+	0.8040	80.40%
Aromatase binding	+	0.7854	78.54%
PPAR gamma	+	0.7431	74.31%
Honey bee toxicity	-	0.6800	68.00%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7097	70.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.31%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.04%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.32%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	97.08%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	96.42%	83.82%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	96.38%	90.24%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.18%	88.42%
CHEMBL1255126	O15151	Protein Mdm4	96.03%	90.20%
CHEMBL1293287	P14735	Insulin-degrading enzyme	95.86%	88.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.66%	99.17%
CHEMBL3837	P07711	Cathepsin L	94.85%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.44%	93.00%
CHEMBL202	P00374	Dihydrofolate reductase	94.19%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.10%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	91.32%	95.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.12%	100.00%
CHEMBL4071	P08311	Cathepsin G	90.96%	94.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.62%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	89.54%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.11%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.94%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	88.90%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.50%	93.56%
CHEMBL1628481	P35414	Apelin receptor	87.17%	97.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.79%	96.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.74%	82.86%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.02%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.56%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.63%	89.34%
CHEMBL1781	P11387	DNA topoisomerase I	84.42%	97.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.96%	95.50%
CHEMBL4801	P29466	Caspase-1	83.36%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.77%	98.05%
CHEMBL3891	P07384	Calpain 1	82.68%	93.04%
CHEMBL5028	O14672	ADAM10	82.54%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.41%	97.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.30%	97.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.23%	98.94%
CHEMBL1949	P62937	Cyclophilin A	82.02%	98.57%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.97%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.93%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.88%	85.14%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.53%	85.31%
CHEMBL2535	P11166	Glucose transporter	80.42%	98.75%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.09%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9989087
• LOTUS: LTS0241143
• wikiData: Q77420338