Details of the Drug

General Information of Drug (ID: DMM5X8Z)

Drug Name
M55113
Synonyms SCHEMBL8124161; 6-Chloro-2-naphthyl 4-[1-(4-pyridyl)-4-piperidinylmethyl]piperazino sulfone
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) 485
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H29ClN4O2S
IUPAC Name
1-(6-chloronaphthalen-2-yl)sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
Canonical SMILES
C1CN(CCC1CN2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C25H29ClN4O2S/c26-23-3-1-22-18-25(4-2-21(22)17-23)33(31,32)30-15-13-28(14-16-30)19-20-7-11-29(12-8-20)24-5-9-27-10-6-24/h1-6,9-10,17-18,20H,7-8,11-16,19H2
InChIKey
BFNYDPSXRNYUIS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9826652
TTD ID
D0I8WY

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 Synthesis and evaluation of 1-arylsulfonyl-3-piperazinone derivatives as factor Xa inhibitor. Chem Pharm Bull (Tokyo). 2001 Oct;49(10):1237-44.