Details of the Drug

General Information of Drug (ID: DMIC4HJ)

Drug Name

ZK-813039

Synonyms

DE-00684; Factor Xa inhibitor (oral), Schering AG/Pfizer

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): 2

Molecular Weight (mw)

565.9

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H19Cl3N6O3S
IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide
Canonical SMILES: CNC1=NC=CN1CC2=CSC(=C2Cl)C(=O)NC3=C(C=C(C=C3OC)Cl)C(=O)NC4=NC=C(C=C4)Cl
InChI: InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N