Details of the Drug

General Information of Drug (ID: DM7U491)

Drug Name
Heparin-Cantithrombin III
Synonyms
212391-63-4; PD 166285 dihydrochloride; 6-(2,6-dichlorophenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-onedihydrochloride; PD166285/PD-166285; SCHEMBL15106017; CHEMBL3545196; CTK8E7972; DTXSID80432749; MolPort-023-219-121; PD 166285 2HCl; EX-A1369; AKOS024457798; BCP9001063; BCP0726000019; KB-309461; RT-014958; FT-0673536; J-013945; 6-(2,6-Dichlorophenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one dihydrochloride
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 585.3
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C26H29Cl4N5O2
IUPAC Name
6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one;dihydrochloride
Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl.Cl.Cl
InChI
InChI=1S/C26H27Cl2N5O2.2ClH/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28;;/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31);2*1H
InChIKey
NADLBPWBFGTESN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9916391
CAS Number
212391-63-4
TTD ID
D04CQG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Thrombin inhibitors in acute coronary artery disease. Eur Heart J. 2002 Aug;23(15):1142-4.