| PDB CCD ID: | 9ST |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C17 H21 Br N4 O |
| InChI: | InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1 |
| InChIKey: | VZAFGXCWAWRULT-UONOGXRCSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3 | | CACTVS 3.385 | CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3 | | OpenEye OEToolkits 2.0.6 | CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3 | | CACTVS 3.385 | CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3 |
|
| Name: | 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one |
| ChEMBL: | CHEMBL4069412 |
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