Details of the Drug

General Information of Drug (ID: DMAQWM8)

Drug Name

NSC-369087

Synonyms

NSC-369087; CHEMBL522733; NSC369087; AC1Q6ZTK; AC1L7R8L; BDBM50265438; 6-[1H-imidazol-1-yl(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-ol; 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-ol; 6-((1H-imidazol-1-yl)(4-methoxyphenyl)methyl)benzo[d][1,3]dioxol-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)

324.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H16N2O4
IUPAC Name: 6-[imidazol-1-yl-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-ol
Canonical SMILES: COC1=CC=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4C=CN=C4
InChI: InChI=1S/C18H16N2O4/c1-22-13-4-2-12(3-5-13)18(20-7-6-19-10-20)14-8-16-17(9-15(14)21)24-11-23-16/h2-10,18,21H,11H2,1H3
InChIKey: SLZWZNUKPMKGCR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 340000
TTD ID: D0Y4TE

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.