3Y3
Summary
| Name: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea |
| Formula: | C27 H26 Cl2 N8 O |
| Formal charge: | 0 |
| Formula weight: | 549.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea |
| OpenEye OEToolkits | 1.9.2 | 1-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-3-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-5-chloranyl-1H-imidazol-2-yl]-2-phenyl-ethyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(c(cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N)c(Cl)n4)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | PKKLAAQPYSEUAW-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4 |
| SMILES | CACTVS | 3.385 | NCc1ccc(Cl)cc1CNC(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5CN)Cl |
