 |
| Ligand Name: Tirabrutinib |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB360 |
PubChem:
54755438
|
Synonym(s):
- 1351636-18-4
- btk kinase inhibitor
- tirabrutinib free base
- unii-lxg44ndl2t
- lxg44ndl2t
- ono-4059(free base)
- 1351636-18-4 (free base)
- (r)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8h-purin-8-one
- ono4059
- tirabrutinib [inn]
- chembl4071161
- schembl14798454
- 6-amino-9-[(3r)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
- bdbm194087
- ex-a2358
- gs4059
- nsc797933
- nsc800995
- zinc72318699
- akos030526437
- cs-5676
- db15227
- nsc-797933
- nsc-800995
- sb22940
- ono-4059; tirabrutinib; gs-4059
- as-57314
- hy-15771
- ono-4059 (gs-4059)
- f10085
- us9199997, 9
- q27283239
- (r)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7h-purin-8(9h)-one
- 6-amino-9-((3r)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8h-purin-8-one
- 6-amino-9-[(3r)-1-(2-butynoyl)pyrrolidine-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8h-purine-8-one
- 8h-purin-8-one,6-amino-7,9-dihydro-9-((3r)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)
show 35 synonym(s)
|
| DrugBank: DB15227 |
ChEMBL: CHEMBL4071161 |
| Canonical SMILES: CC#CC(=O)N1CC[C@H](C1)n2c(=O)n(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5 |
| Standard InChI: InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 |
| Molecular Formula: C25H22N6O3 |
Mol. Weight: 454.17532 |
logP: 2.7534 |
| HBD: 1 | HBA: 8 |
| #Rotatable Bonds: 4 | TPSA: 108.27 |