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]
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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
CAS Number: 5242-64-8
TTD ID: D08ARY

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.