Details of the Drug

General Information of Drug (ID: DMFPYU8)

Drug Name
2,2-Dibenzylcyclopentanol
Synonyms 2,2-Dibenzylcyclopentanol
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) 266.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C19H22O
IUPAC Name
2,2-dibenzylcyclopentan-1-ol
Canonical SMILES
C1CC(C(C1)(CC2=CC=CC=C2)CC3=CC=CC=C3)O
InChI
InChI=1S/C19H22O/c20-18-12-7-13-19(18,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11,18,20H,7,12-15H2
InChIKey
MSJGQZXPPBXPBA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10468150
TTD ID
D0V5AQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_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
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New cyclopentane derivatives as inhibitors of steroid metabolizing enzymes AKR1C1 and AKR1C3. Eur J Med Chem. 2009 Jun;44(6):2563-71.