A1C4W
Summary
| Name: | PLX-3618 |
| Formula: | C32 H27 N9 O2 S |
| Formal charge: | 0 |
| Formula weight: | 601.681 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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 |
