Details of the Drug

General Information of Drug (ID: DMHQV6R)

Drug Name
GS-4059
Synonyms
tirabrutinib; Tirabrutinib; 1351636-18-4; UNII-LXG44NDL2T; LXG44NDL2T; Tirabrutinib [INN]; ONO-4059(Free base); SCHEMBL14798454; MolPort-044-728-902; BDBM194087; ZINC72318699; AKOS030526437; CS-5676; HY-15771; US9199997, 9; F10085; (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; 8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl); 6-Amino-9-[(3R)-1-(2-butyno
Indication
Disease Entry ICD 11 Status REF
B-cell lymphoma 2A86 Phase 2 [1]
Rheumatoid arthritis FA20 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 454.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H22N6O3
IUPAC Name
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Canonical SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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
InChIKey
SEJLPXCPMNSRAM-GOSISDBHSA-N
Cross-matching ID
PubChem CID
54755438
CAS Number
1351636-18-4
UNII
LXG44NDL2T
DrugBank ID
DB15227
TTD ID
D0H0KH
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)