Details of the Drug

General Information of Drug (ID: DM9THZE)

Drug Name

Antiproliferative Agent A771726

Synonyms

AC1L1BPO; 2-cyano-3-hydroxy-n-(4-trifluoromethyl-phenyl)-butyramide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

272.22

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H11F3N2O2
IUPAC Name: (2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide
Canonical SMILES: C[C@H]([C@@H](C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
InChI: InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1
InChIKey: YODXEQNROKSLLQ-GMSGAONNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.