(2S)-2-[[(10S,16R,18S,21S,24S,27S,28S)-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-21,28-di(propan-2-yl)-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-carbonyl]amino]butanedioic acid

Details

• Internal ID: aa60d6b5-eee2-486e-98a3-ad7c6c86fed2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(10S,16R,18S,21S,24S,27S,28S)-16-[3-(diaminomethylideneamino)propyl]-24-(2-methylpropyl)-12,15,17,20,23,26-hexaoxo-27-[[2-oxo-2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]amino]-21,28-di(propan-2-yl)-3,5,7,11,14,19,22,25-octazapentacyclo[16.13.2.12,29.15,8.04,32]pentatriaconta-1,4(32),6,8(35),29(34),30-hexaene-10-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)C(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(C2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6)C(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@@H]([C@@H](C(=O)N1)NC(=O)C(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)CNC(=O)[C@@H](C2=O)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N=C6)C(C)C
• InChI: InChI=1S/C52H70N14O14/c1-22(2)14-33-47(75)64-40(24(5)6)48(76)61-32-17-29-27-10-9-25(39(23(3)4)41(49(77)62-33)65-50(78)43(72)30-11-12-36(67)58-30)15-31(27)60-44(29)66-20-26(57-21-66)16-34(46(74)63-35(51(79)80)18-38(69)70)59-37(68)19-56-45(73)28(42(32)71)8-7-13-55-52(53)54/h9-10,15,20-24,28,30,32-35,39-41,60H,7-8,11-14,16-19H2,1-6H3,(H,56,73)(H,58,67)(H,59,68)(H,61,76)(H,62,77)(H,63,74)(H,64,75)(H,65,78)(H,69,70)(H,79,80)(H4,53,54,55)/t28-,30+,32+,33+,34+,35+,39+,40+,41+/m1/s1
• InChI Key: HGDPJCVYSZTUKO-NBTZKQAYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₀N₁₄O₁₄
• Molecular Weight: 1115.20 g/mol
• Exact Mass: 1114.51959296 g/mol
• Topological Polar Surface Area (TPSA): 440.00 Ų
• XlogP: -0.20

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	99.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	96.15%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.79%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.38%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.36%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL2535	P11166	Glucose transporter	94.33%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.59%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.07%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.40%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.23%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.79%	93.10%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	90.58%	88.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.36%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.52%	93.56%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	89.52%	94.36%
CHEMBL255	P29275	Adenosine A2b receptor	89.28%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.75%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.36%	97.64%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.55%	93.99%
CHEMBL1781	P11387	DNA topoisomerase I	87.21%	97.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.95%	91.49%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.75%	83.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.24%	96.47%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.02%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.96%	99.23%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.46%	99.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.02%	90.71%
CHEMBL1628481	P35414	Apelin receptor	81.70%	97.89%
CHEMBL3384	Q16512	Protein kinase N1	81.59%	80.71%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.79%	85.83%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.46%	95.83%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 101236340
• LOTUS: LTS0089005
• wikiData: Q105027701