2-[[21-[3-(Diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]butanedioic acid

Details

• Internal ID: 4858bc9c-c88a-4911-bab8-20aafcdf4c39
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]butanedioic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6)C(C)C
• SMILES (Isomeric): CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6)C(C)C
• InChI: InChI=1S/C51H71N15O13/c1-22(2)14-32-47(75)64-40(24(5)6)48(76)62-34-17-28-27-10-9-25(39(23(3)4)41(49(77)61-32)65-44(72)30-11-12-36(67)57-30)15-31(27)59-42(28)66-20-26(56-21-66)16-33(45(73)63-35(50(78)79)18-38(69)70)58-37(68)19-55-43(71)29(60-46(34)74)8-7-13-54-51(52)53/h9-10,15,20-24,29-30,32-35,39-41,59H,7-8,11-14,16-19H2,1-6H3,(H,55,71)(H,57,67)(H,58,68)(H,60,74)(H,61,77)(H,62,76)(H,63,73)(H,64,75)(H,65,72)(H,69,70)(H,78,79)(H4,52,53,54)
• InChI Key: VHENVZZNGAKCOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₁N₁₅O₁₃
• Molecular Weight: 1102.20 g/mol
• Exact Mass: 1101.53557738 g/mol
• Topological Polar Surface Area (TPSA): 435.00 Ų
• XlogP: -0.70

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
CHEMBL4040	P28482	MAP kinase ERK2	100.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.61%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.44%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.67%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.56%	85.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.34%	88.56%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	96.02%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.96%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.88%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	95.15%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.86%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.75%	90.71%
CHEMBL2535	P11166	Glucose transporter	93.51%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.59%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.48%	97.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.46%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.25%	93.56%
CHEMBL220	P22303	Acetylcholinesterase	91.26%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	91.18%	98.59%
CHEMBL3384	Q16512	Protein kinase N1	90.67%	80.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.28%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.79%	96.47%
CHEMBL1781	P11387	DNA topoisomerase I	87.40%	97.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.96%	89.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.47%	87.16%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.56%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.22%	83.10%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	84.82%	88.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.81%	93.99%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.82%	82.86%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.45%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.78%	99.09%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	82.48%	97.15%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.42%	92.50%
CHEMBL3524	P56524	Histone deacetylase 4	81.05%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.62%	93.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.25%	89.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.17%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.06%	90.71%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 162992723
• LOTUS: LTS0077543
• wikiData: Q105286364