(4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-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: ea5988af-18d6-46b7-b139-e0b81e044832
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-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)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CCCCNC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2=CSC(=N2)C(=O)C(C)C)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
• SMILES (Isomeric): CC[C@H](C)[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)CCCN)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=CSC(=N2)C(=O)C(C)C)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
• InChI: InChI=1S/C64H94N16O17S/c1-9-35(8)51-63(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(53(87)70-39(19-15-22-65)54(88)80-51)18-13-14-23-68-62(96)50(33(4)5)79-55(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/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,79,89)(H,80,88)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1
• InChI Key: BZPYWBHMQSFNFA-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	-	0.8665	86.65%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5328	53.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9808	98.08%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8980	89.80%
CYP3A4 substrate	+	0.7361	73.61%
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	+	0.7970	79.70%
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	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7062	70.62%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.8528	85.28%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9262	92.62%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5442	54.42%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	-	0.4901	49.01%
Androgen receptor binding	+	0.7432	74.32%
Thyroid receptor binding	+	0.7417	74.17%
Glucocorticoid receptor binding	+	0.8119	81.19%
Aromatase binding	+	0.7915	79.15%
PPAR gamma	+	0.7488	74.88%
Honey bee toxicity	-	0.6659	66.59%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.74%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.99%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.62%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.06%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.20%	93.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	96.06%	88.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.95%	88.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.70%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	94.77%	90.20%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.78%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL1801	P00747	Plasminogen	93.48%	92.44%
CHEMBL4071	P08311	Cathepsin G	93.28%	94.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.43%	90.24%
CHEMBL3837	P07711	Cathepsin L	91.75%	96.61%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	90.96%	95.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.25%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	90.08%	98.59%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.83%	93.03%
CHEMBL202	P00374	Dihydrofolate reductase	89.77%	89.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.00%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.23%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.97%	99.23%
CHEMBL3776	Q14790	Caspase-8	87.84%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.84%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.48%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.38%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.35%	90.71%
CHEMBL3891	P07384	Calpain 1	85.47%	93.04%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.32%	82.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.78%	98.05%
CHEMBL2535	P11166	Glucose transporter	84.66%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.62%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	84.38%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.32%	94.75%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	84.04%	98.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.74%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	83.39%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.15%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.76%	97.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.44%	82.38%
CHEMBL1781	P11387	DNA topoisomerase I	82.36%	97.00%
CHEMBL1628481	P35414	Apelin receptor	81.97%	97.89%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.40%	93.85%
CHEMBL2514	O95665	Neurotensin receptor 2	81.35%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.31%	95.71%
CHEMBL4801	P29466	Caspase-1	81.02%	96.85%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10464186
• LOTUS: LTS0020951
• wikiData: Q77489988