Details of the Drug

General Information of Drug (ID: DMHTGCR)

Drug Name
METYRAPOL
Synonyms
Metyrapol; 17159-42-1; CHEMBL933; 2-Methyl-1,2-bis(3-pyridyl)-1-propanol; 3-Pyridineethanol, b,b-dimethyl-a-3-pyridinyl-; SU-5236; 2-methyl-1,2-dipyridin-3-ylpropan-1-ol; METYRAPOL (MPOL); AC1Q773J; AC1L4P01; CTK4D3983; BDBM50028160; AKOS030241945; 2-Methyl-1,2-di-pyridin-3-yl-propan-1-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) 228.29
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H16N2O
IUPAC Name
2-methyl-1,2-dipyridin-3-ylpropan-1-ol
Canonical SMILES
CC(C)(C1=CN=CC=C1)C(C2=CN=CC=C2)O
InChI
InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3
InChIKey
DDFNHFXLQJLFSX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
161210
CAS Number
17159-42-1
TTD ID
D0WW4F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 11-beta-hydroxylase (CYP11B1) TTIQUX7 C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1) DTT CYP11B1 4.31E-04 -0.03 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationship study of the inhibition of adrenal cortical 11 beta-hydroxylase by new metyrapone analogues. J Med Chem. 1984 Jan;27(1):15-9.