Details of the Drug

General Information of Drug (ID: DMZ6H1X)

Drug Name
Molecule 11
Synonyms 38293-71-9; AC1L1YVB; CTK4H9638; 2-CHLOROACETOPHENONE 2,4-DINITROPHENYLHYDRAZONE
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): 1 Molecular Weight (mw) 334.71
Topological Polar Surface Area (xlogp) 5.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H11ClN4O4
IUPAC Name
N-[(2-chloro-1-phenylethylidene)amino]-2,4-dinitroaniline
Canonical SMILES
C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCl
InChI
InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2
InChIKey
HNLCJXKVYWWDTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
38003
TTD ID
D0ES5A

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Role of tissue factor pathway inhibitor in the regulation of tissue factor-dependent blood coagulation. Cardiovasc Drug Rev. 2002 Winter;20(1):67-80.
2 Pfizer. Product Development Pipeline. March 31 2009.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2359).
5 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
6 Company report (Portola)
7 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
8 Serum zinc concentrations: contamination from laboratory equipment. JPEN J Parenter Enteral Nutr. 1979 May-Jun;3(3):179-81.
9 Biochemistry and clinical pharmacology of new anticoagulant agents. Pathophysiol Haemost Thromb. 2002 Sep-Dec;32(5-6):218-24.
10 Effect of factor X inhibition on coagulation activation and cytokine induction in human systemic inflammation. J Infect Dis. 2002 Nov 1;186(9):1270-6.
11 Haemophilia B: Christmas disease. Expert Opin Pharmacother. 2005 Aug;6(9):1517-24.