Details of the Drug

General Information of Drug (ID: DMTS4YD)

Drug Name
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyridine
Synonyms CHEMBL462092; 1092522-84-3; 3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyridine; 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyridine; 3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-pyridine; ZINC40873967; BDBM50273702
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) 213.23
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H11NO2
IUPAC Name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine
Canonical SMILES
C1COC2=C(O1)C=CC(=C2)C3=CN=CC=C3
InChI
InChI=1S/C13H11NO2/c1-2-11(9-14-5-1)10-3-4-12-13(8-10)16-7-6-15-12/h1-5,8-9H,6-7H2
InChIKey
WBKBSDQNOSGKCC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25180306
ChEBI ID
CHEMBL462092
TTD ID
D0I9PA
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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]
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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
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References

1 In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.