Structural Complex
Chemical ID: A1CH1
IUPAC Name: 4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1c(Nc2ccncc2)c(N[C@@H](c2cc[nH]n2)C2CCCC2)c1=O
InChI: InChI=1S/C18H19N5O2/c24-17-15(21-12-5-8-19-9-6-12)16(18(17)25)22-14(11-3-1-2-4-11)13-7-10-20-23-13/h5-11,14,22H,1-4H2,(H,19,21)(H,20,23)/t14-/m1/s1
InChI Key: JXWJQGLVXJJGSL-CQSZACIVSA-N
Physiochemical Descriptor:
Formula: C24 H30 N6 O4
Molecular weight: 466.533
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
OpenEye OEToolkits 3.1.0.0 4-[[2-[[(~{R})-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cn1cc(C)c(n1)C(NC1=C(Nc2ccnc(C(=O)N(C)C)c2O)C(=O)C1=O)C1(C)CCCC1
InChI InChI 1.06 InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1
InChIKey InChI 1.06 WZBSYWCLIMRAHO-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)C(=O)c1nccc(NC2=C(N[C@@H](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O
SMILES CACTVS 3.385 CN(C)C(=O)c1nccc(NC2=C(N[CH](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cn(nc1[C@@H](C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cn(nc1C(C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL6068520
PubChem 146444831
SureChEMBL SCHEMBL21803033
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