AIZ
Summary
| Name: | 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID |
| Formula: | C26 H26 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 491.969 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{6-[(2-chlorophenyl)amino]-1H-indazol-3-yl}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[6-[(2-chlorophenyl)amino]-1H-indazol-3-yl]-5-(4-dimethylaminobutanoylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1ccccc1Nc2ccc3c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O |
| SMILES | CACTVS | 3.341 | CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35) |
| InChIKey | InChI | 1.03 | QHYSKDAWIUFROA-UHFFFAOYSA-N |
