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]
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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

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]

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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)