A1BZY
Summary
| Name: | 5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-N-(methanesulfonyl)benzo[c][2,6]naphthyridine-8-carboxamide |
| Formula: | C33 H35 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 631.187 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-N-(methanesulfonyl)benzo[c][2,6]naphthyridine-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butylamino]ethylamino]-~{N}-methylsulfonyl-benzo[c][2,6]naphthyridine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CS(=O)(=O)NC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H35ClN6O3S/c1-44(42,43)40-33(41)25-10-12-27-29-22-37-16-13-28(29)32(39-31(27)20-25)38-18-17-35-14-5-6-15-36-21-23-9-11-26(30(34)19-23)24-7-3-2-4-8-24/h2-4,7-13,16,19-20,22,35-36H,5-6,14-15,17-18,21H2,1H3,(H,38,39)(H,40,41) |
| InChIKey | InChI | 1.06 | XSHLGSCIJUJRJF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)NC(=O)c1ccc2c(c1)nc(c3c2cncc3)NCCNCCCCNCc4ccc(c(c4)Cl)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)NC(=O)c1ccc2c(c1)nc(c3c2cncc3)NCCNCCCCNCc4ccc(c(c4)Cl)c5ccccc5 |
