2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-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]-28-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]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: 5af29f4d-2d53-461c-bd19-b9b4b0970f9e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[(10S,16S,21S,24S,27S,28R)-21-butan-2-yl-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]-28-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]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)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(CCCN=C(N)N)C(=O)O)N=C6
• SMILES (Isomeric): CCC(C)[C@H]1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)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)NC(CCCN=C(N)N)C(=O)O)N=C6
• InChI: InChI=1S/C55H79N17O12/c1-7-27(6)42-50(80)68-36-21-32-30-13-12-28(41(26(4)5)43(51(81)69-37(18-25(2)3)49(79)70-42)71-52(82)45(76)33-14-15-39(73)64-33)19-35(30)66-46(32)72-23-29(63-24-72)20-38(48(78)67-34(53(83)84)11-9-17-61-55(58)59)65-40(74)22-62-47(77)31(44(36)75)10-8-16-60-54(56)57/h12-13,19,23-27,31,33-34,36-38,41-43,66H,7-11,14-18,20-22H2,1-6H3,(H,62,77)(H,64,73)(H,65,74)(H,67,78)(H,68,80)(H,69,81)(H,70,79)(H,71,82)(H,83,84)(H4,56,57,60)(H4,58,59,61)/t27?,31-,33-,34?,36?,37-,38-,41+,42-,43-/m0/s1
• InChI Key: GFHQCPHHKVUYTN-DBAAUTEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₉N₁₇O₁₂
• Molecular Weight: 1170.30 g/mol
• Exact Mass: 1169.60941102 g/mol
• Topological Polar Surface Area (TPSA): 467.00 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	99.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.51%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.34%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.03%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.67%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.64%	90.24%
CHEMBL2535	P11166	Glucose transporter	95.62%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.55%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	95.44%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.51%	93.56%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	94.08%	88.33%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	93.60%	94.36%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.31%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.25%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	92.07%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.77%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.70%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.07%	88.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.45%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.83%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.50%	97.64%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.07%	99.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.07%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.76%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.74%	97.50%
CHEMBL1781	P11387	DNA topoisomerase I	83.67%	97.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.18%	82.86%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.97%	85.83%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.99%	91.49%
CHEMBL2443	P49862	Kallikrein 7	80.98%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.81%	96.90%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.13%	91.79%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 101236344
• LOTUS: LTS0085263
• wikiData: Q105007552