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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL227222
TTD ID
D02PAU
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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]
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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
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References

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