Structural Complex
Chemical ID: A1C4W
IUPAC Name: PLX-3618
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(-c2ccc(C3=NCc4nncn4-c4sccc43)cc2)c1)c1cnn2cccnc12
InChI: InChI=1S/C27H18N8OS/c36-26(22-14-31-35-11-2-10-28-25(22)35)32-20-4-1-3-19(13-20)17-5-7-18(8-6-17)24-21-9-12-37-27(21)34-16-30-33-23(34)15-29-24/h1-14,16H,15H2,(H,32,36)
InChI Key: VELHLCXNNBMHJC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H27 N9 O2 S
Molecular weight: 601.681
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 44
Systematic name
Program Version Descriptor
ACDLabs 14.52 (8R)-N-{4'-[(6S,10P)-6-(2-amino-2-oxoethyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl][1,1'-biphenyl]-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-[4-[(9~{S})-9-(2-azanyl-2-oxidanylidene-ethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Nc1cccc(c1)c1ccc(cc1)C1=NC(CC(N)=O)c2nnc(C)n2c2sc(C)c(C)c21)c1cnn2cccnc21
InChI InChI 1.06 InChI=1S/C32H27N9O2S/c1-17-18(2)44-32-27(17)28(37-25(15-26(33)42)30-39-38-19(3)41(30)32)21-10-8-20(9-11-21)22-6-4-7-23(14-22)36-31(43)24-16-35-40-13-5-12-34-29(24)40/h4-14,16,25H,15H2,1-3H3,(H2,33,42)(H,36,43)/t25-/m0/s1
InChIKey InChI 1.06 KGEBVZGNEUJHIO-VWLOTQADSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(N)=O)N=C(c4ccc(cc4)c5cccc(NC(=O)c6cnn7cccnc67)c5)c2c1C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(N)=O)N=C(c4ccc(cc4)c5cccc(NC(=O)c6cnn7cccnc67)c5)c2c1C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N)c4ccc(cc4)c5cccc(c5)NC(=O)c6cnn7c6nccc7)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)N)c4ccc(cc4)c5cccc(c5)NC(=O)c6cnn7c6nccc7)C
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