Details of the Drug

General Information of Drug (ID: DM1SJZ3)

Drug Name
(S)-Rolipram
Synonyms
(S)-(+)-rolipram; 85416-73-5; S-(+)-Rolipram; (S)-ROLIPRAM; S- (+)-Rolipram; UNII-H6G4VMQ24K; H6G4VMQ24K; CHEMBL325795; CHEBI:59540; (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2-ONE; (S)-4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one; (4S)-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-pyrrolidin-2-one; S-rolipram; 1oyn; 1xn0; AC1L4KJV; MLS006011228; SCHEMBL5321568; CTK8G3018; DTXSID30234634; HJORMJIFDVBMOB-GFCCVEGCSA-N
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) 275.34
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H21NO3
IUPAC Name
(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
Canonical SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)NC2)OC3CCCC3
InChI
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKey
HJORMJIFDVBMOB-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
158758
ChEBI ID
CHEBI:59540
CAS Number
85416-73-5
UNII
H6G4VMQ24K
DrugBank ID
DB03606
TTD ID
D02FZD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 4 (PDE4) TTV5CGO NOUNIPROTAC Inhibitor [1]
Phosphodiesterase 4A (PDE4A) TTZ97H5 PDE4A_HUMAN Inhibitor [1]
Phosphodiesterase 4B (PDE4B) TTVIAT9 PDE4B_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
Phosphodiesterase 4A (PDE4A) DTT PDE4A 9.26E-01 -3.01E-03 -0.01
Phosphodiesterase 4B (PDE4B) DTT PDE4B 2.75E-01 -0.13 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 PDE4 inhibitors roflumilast and rolipram augment PGE2 inhibition of TGF-{beta}1-stimulated fibroblasts. Am J Physiol Lung Cell Mol Physiol. 2009 Jun;296(6):L959-69.