Details of the Drug

General Information of Drug (ID: DMRL6W5)

Drug Name
BAY2402234
Synonyms KNVJMHHAXCPZHF-JTQLQIEISA-N; BAY-2402234; SCHEMBL20108031; HY-112645; CS-0058850
Indication
Disease Entry ICD 11 Status REF
Myeloid leukaemia 2B33.1 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 520.799
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H18ClF5N4O4
IUPAC Name
N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
Canonical SMILES
CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)O[C@@H](C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO
InChI
InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
InChIKey
KNVJMHHAXCPZHF-JTQLQIEISA-N
Cross-matching ID
PubChem CID
134470179
ChEBI ID
CHEMBL5077508
CAS Number
2225819-06-5
TTD ID
D08DMH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydroorotate dehydrogenase (DHODH) TTLVP78 PYRD_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)