Details of the Drug

General Information of Drug (ID: DMM49JO)

Drug Name
PMID20121197C57
Synonyms GTPL6550; BDBM50307314
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 516.7
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H32N4O3S
IUPAC Name
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(2-methylpropylamino)methyl]phenyl]carbamate
Canonical SMILES
CC(C)CNCC1=CC=CC=C1NC(=O)OCC(C2=CC=CC=C2)OC3=C4C=C(SC4=CC=C3)C(=N)N
InChI
InChI=1S/C29H32N4O3S/c1-19(2)16-32-17-21-11-6-7-12-23(21)33-29(34)35-18-25(20-9-4-3-5-10-20)36-24-13-8-14-26-22(24)15-27(37-26)28(30)31/h3-15,19,25,32H,16-18H2,1-2H3,(H3,30,31)(H,33,34)
InChIKey
QGLTXLFHFVMPJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46233650
TTD ID
D0G4LX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IX (F9) TTFEZ5Q FA9_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 IX (F9) DTT F9 5.69E-01 -0.13 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure based drug design: development of potent and selective factor IXa (FIXa) inhibitors. J Med Chem. 2010 Feb 25;53(4):1473-82.