A1B0B
Summary
| Name: | 4-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-1H-indazole-6-carboxylic acid |
| Formula: | C27 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 505.996 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-1H-indazole-6-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propylamino]-1~{H}-indazole-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1cc(cc2[NH]ncc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H28ClN5O3/c28-23-13-18(7-8-21(23)19-5-2-1-3-6-19)16-29-12-9-26(34)31-11-4-10-30-24-14-20(27(35)36)15-25-22(24)17-32-33-25/h1-3,5-8,13-15,17,29-30H,4,9-12,16H2,(H,31,34)(H,32,33)(H,35,36) |
| InChIKey | InChI | 1.06 | SSCVZBAMEACZLD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c4cn[nH]c4c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c4cn[nH]c4c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(cc4c3cn[nH]4)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(cc4c3cn[nH]4)C(=O)O |
