 |
| Ligand Name: Branebrutinib |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB1078 |
PubChem:
121293929
|
Synonym(s):
- bms-986195
- 1912445-55-6
- (s)-4-(3-(but-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1h-indole-7-carboxamide
- 7lbrzuyshu
- unii-7lbrzuyshu
- bms986195
- branebrutinib (usan)
- branebrutinib [usan]
- gtpl9869
- chembl4297674
- schembl17699728
- branebrutinib (bms-986195)
- bdbm164638
- bdbm166759
- bcp29496
- ex-a2720
- mfcd31631584
- nsc807627
- s8832
- who 11026
- acn-053853
- db15347
- nsc-807627
- ac-31535
- bs-16393
- bms986195; bms986195
- hy-112161
- cs-0043577
- example 223 [us20160115126a1]
- d11478
- us9688629, 123
- us9688629, 223
- q50825082
- 4-((3s)-3-(2-butynoylamino)-1-piperidinyl)-5-fluoro-2,3-dimethyl-1h-indole-7-carboxamide
- 4-((3s)-3-(but-2-ynamido)piperidin-1-yl)-5-fluoro-2,3-dimethyl-1h-indole-7-carboxamide
- 1h-indole-7-carboxamide, 5-fluoro-2,3-dimethyl-4-((3s)-3-((1-oxo-2-butyn-1-yl)amino)-1-piperidinyl)-
- 4-[(3s)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1h-indole-7-carboxamide
show 36 synonym(s)
|
| DrugBank: DB15347 |
ChEMBL: CHEMBL4297674 |
| Canonical SMILES: CC#CC(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(=O)N)c(c23)[nH]c(C)c3C |
| Standard InChI: InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 |
| Molecular Formula: C20H23FN4O2 |
Mol. Weight: 370.1805 |
logP: 2.13104 |
| HBD: 3 | HBA: 3 |
| #Rotatable Bonds: 3 | TPSA: 91.22 |