Details of the Drug

General Information of Drug (ID: DMUQWJZ)

Drug Name
4-(3-Hydroxy-piperidin-3-yl)-benzene-1,2-diol
Synonyms
CHEMBL7278; 100112-61-6; 1,2-benzenediol,4-(3-hydroxy-3-piperidinyl)-; 4-(3-Hydroxy-piperidin-3-yl)-benzene-1,2-diol; 1,2-Benzenediol, 4-(3-hydroxy-3-piperidinyl)-; CTK8G4032; BDBM50000496; AKOS022649735; 3-(3,4-Dihydroxyphenyl)piperidin-3-ol
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) 209.24
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H15NO3
IUPAC Name
4-(3-hydroxypiperidin-3-yl)benzene-1,2-diol
Canonical SMILES
C1CC(CNC1)(C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C11H15NO3/c13-9-3-2-8(6-10(9)14)11(15)4-1-5-12-7-11/h2-3,6,12-15H,1,4-5,7H2
InChIKey
REBGJGKBMBFBHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11820398
TTD ID
D0T5KJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_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
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Conformational effects on the activity of drugs. 13. A revision of previously proposed models for the activation of alpha- and beta-adrenergic rece... J Med Chem. 1992 Mar 20;35(6):1009-18.