Details of the Drug

General Information of Drug (ID: DMCBV5F)

• Drug Name: ZK-814048
• Synonyms: ZK-814048; Thiophene-Anthranilamide, 10b; SCHEMBL6589576; CHEMBL227222; BDBM17090; CYFNXPSIQONWKY-UHFFFAOYSA-N; ZK814048; ZK 814048; N-(5-chloropyridin-2-yl)-2-[((4-((methylamino)methyl)-3-chlorothiophen-2-yl)carbonyl)amino]-3-methoxy-5-chlorobenzamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 499.8
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C20H17Cl3N4O3S
  IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl]-4-(methylaminomethyl)thiophene-2-carboxamide
  Canonical SMILES: CNCC1=CSC(=C1Cl)C(=O)NC2=C(C=C(C=C2OC)Cl)C(=O)NC3=NC=C(C=C3)Cl
  InChI: InChI=1S/C20H17Cl3N4O3S/c1-24-7-10-9-31-18(16(10)23)20(29)27-17-13(5-12(22)6-14(17)30-2)19(28)26-15-4-3-11(21)8-25-15/h3-6,8-9,24H,7H2,1-2H3,(H,27,29)(H,25,26,28)
  InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16731825
  TTD ID: D02PAU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[1]
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]
Plasma kallikrein (KLKB1)	TTMF8H9	KLKB1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

References

• [1] Thiophene-anthranilamides as highly potent and orally available factor Xa inhibitors. J Med Chem. 2007 Jun 28;50(13):2967-80.