(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,6S,9S,12S,15S,16R)-4-hydroxy-12-(2-methylpropyl)-3,8,11,14-tetraoxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),17(21),18-triene-6-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Details

• Internal ID: cb14987e-cf8a-4e68-851a-654831d648df
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,6S,9S,12S,15S,16R)-4-hydroxy-12-(2-methylpropyl)-3,8,11,14-tetraoxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),17(21),18-triene-6-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC(CC2(C3=C(C=C(C=C3)C(C(C(=O)N1)NC(=O)C4CCC(=O)N4)C(C)C)NC2=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC5=CN=CN5)C(=O)O)C(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C[C@]2(C3=C(C=C(C=C3)[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H]4CCC(=O)N4)C(C)C)NC2=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC5=CN=CN5)C(=O)O)C(C)C
• InChI: InChI=1S/C47H68N14O12/c1-21(2)14-30-40(66)60-36(23(5)6)42(68)58-32(41(67)56-27(8-7-13-51-46(48)49)38(64)52-19-34(63)55-31(44(70)71)16-25-18-50-20-53-25)17-47(73)26-10-9-24(15-29(26)59-45(47)72)35(22(3)4)37(43(69)57-30)61-39(65)28-11-12-33(62)54-28/h9-10,15,18,20-23,27-28,30-32,35-37,73H,7-8,11-14,16-17,19H2,1-6H3,(H,50,53)(H,52,64)(H,54,62)(H,55,63)(H,56,67)(H,57,69)(H,58,68)(H,59,72)(H,60,66)(H,61,65)(H,70,71)(H4,48,49,51)/t27-,28-,30-,31-,32-,35+,36-,37-,47+/m0/s1
• InChI Key: WLPGUHPHCNSPOQ-NIUULUJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈N₁₄O₁₂
• Molecular Weight: 1021.10 g/mol
• Exact Mass: 1020.51411366 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.70%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	97.21%	95.38%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.45%	97.23%
CHEMBL221	P23219	Cyclooxygenase-1	96.03%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.80%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	95.80%	94.75%
CHEMBL236	P41143	Delta opioid receptor	94.86%	99.35%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.40%	96.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.11%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.78%	97.64%
CHEMBL2535	P11166	Glucose transporter	93.60%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.42%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.18%	90.71%
CHEMBL4608	P33032	Melanocortin receptor 5	93.13%	97.00%
CHEMBL4644	P41968	Melanocortin receptor 3	92.57%	99.52%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.55%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.53%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.54%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	91.43%	89.63%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.28%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.84%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.80%	88.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.34%	95.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.16%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	89.02%	100.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	88.60%	95.42%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.53%	98.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.54%	96.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.98%	82.69%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.66%	82.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.34%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.31%	95.89%
CHEMBL3384	Q16512	Protein kinase N1	86.31%	80.71%
CHEMBL5028	O14672	ADAM10	85.78%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.78%	85.11%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.49%	87.16%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.43%	95.89%
CHEMBL1628481	P35414	Apelin receptor	85.25%	97.89%
CHEMBL1255126	O15151	Protein Mdm4	84.83%	90.20%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.58%	85.31%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.37%	96.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.99%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.79%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.02%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.37%	96.38%
CHEMBL3784	Q09472	Histone acetyltransferase p300	80.82%	93.33%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.51%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.08%	92.88%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 163193583
• LOTUS: LTS0191219
• wikiData: Q105308142