Details of the Drug

General Information of Drug (ID: DM561MH)

Drug Name
2-Methyl-1,2-di-pyridin-3-yl-propyliodide
Synonyms
CHEMBL55678; 87372-72-3; 2-Methyl-1,2-di-pyridin-3-yl-propyliodide; CTK3C4532; DTXSID20658224; BDBM50028168; 3,3'-(1-Iodo-2-methylpropane-1,2-diyl)dipyridine; Pyridine, 3,3'-(2-iodo-1,1-dimethyl-1,2-ethanediyl)bis-
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) 338.19
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H15IN2
IUPAC Name
3-(1-iodo-2-methyl-1-pyridin-3-ylpropan-2-yl)pyridine
Canonical SMILES
CC(C)(C1=CN=CC=C1)C(C2=CN=CC=C2)I
InChI
InChI=1S/C14H15IN2/c1-14(2,12-6-4-8-17-10-12)13(15)11-5-3-7-16-9-11/h3-10,13H,1-2H3
InChIKey
BPACVLBDZBTCAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44299094
CAS Number
87372-72-3
TTD ID
D04MEE

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.