Details of the Drug

General Information of Drug (ID: DMS2M58)

Drug Name
SKF-96231
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 270.29
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H14N4O2
IUPAC Name
2-(2-propoxyphenyl)-1,7-dihydropurin-6-one
Canonical SMILES
CCCOC1=CC=CC=C1C2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C14H14N4O2/c1-2-7-20-10-6-4-3-5-9(10)12-17-13-11(14(19)18-12)15-8-16-13/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18,19)
InChIKey
PQTJTRTXCNZDFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135529458
CAS Number
119409-07-3
TTD ID
D0W8OH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 5A (PDE5A) TTJ0IQB PDE5A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phosphodiesterase 5A (PDE5A) DTT PDE5A 1.60E-01 -0.25 -0.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003084)
2 Analogue-based Drug Discovery II. Janos Fischer,C. Robin Ganellin. Page(150).