Details of the Drug

General Information of Drug (ID: DMR97X3)

Drug Name
NSC-368272
Synonyms NSC-368272; CHEMBL459503; 5242-64-8; NSC368272; AC1L7R16; DTXSID10321036; 6-(benzo[d][1,3]dioxol-5-ol; BDBM50254016; 6-[1,3-benzodioxol-5-yl(imidazol-1-yl)methyl]-1,3-benzodioxol-5-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) 338.3
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H14N2O5
IUPAC Name
6-[1,3-benzodioxol-5-yl(imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C(C3=CC4=C(C=C3O)OCO4)N5C=CN=C5
InChI
InChI=1S/C18H14N2O5/c21-13-7-17-16(24-10-25-17)6-12(13)18(20-4-3-19-8-20)11-1-2-14-15(5-11)23-9-22-14/h1-8,18,21H,9-10H2
InChIKey
SADZUGZPRKRGTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
339906
ChEBI ID
CHEMBL459503
CAS Number
5242-64-8
TTD ID
D08ARY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.