AK6
Summary
| Name: | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide |
| Formula: | C25 H24 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 460.548 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide |
| OpenEye OEToolkits | 1.5.0 | 4-methoxy-N-phenyl-3-[3-(1H-pyrrolo[3,2-e]pyridin-5-ylmethylsulfanyl)propanoylamino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30) |
| InChIKey | InChI | 1.03 | NNMDRKWRQGOYCR-UHFFFAOYSA-N |
