Details of the Drug

General Information of Drug (ID: DMR3IP5)

Drug Name

NSC-368280

Synonyms

NSC-368280; CHEMBL513615; NSC368280; AC1Q4NLW; AC1L7R1U; BDBM50254017; 6-[(4-fluorophenyl)-imidazol-1-ylmethyl]-1,3-benzodioxol-5-ol; 6-((4-fluorophenyl)(1H-imidazol-1-yl)methyl)benzo[d][1,3]dioxol-5-ol; 6-((4-fluorophenyl)(1H-imidazol-1-yl)methyl) benzo[d][1,3]dioxol-5-ol; 1,3-benzodioxol-5-ol, 6-[(4-fluorophenyl)-1H-imidazol-1-ylmethyl]-

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)

312.29

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H13FN2O3
IUPAC Name: 6-[(4-fluorophenyl)-imidazol-1-ylmethyl]-1,3-benzodioxol-5-ol
Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C(C3=CC=C(C=C3)F)N4C=CN=C4)O
InChI: InChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)17(20-6-5-19-9-20)13-7-15-16(8-14(13)21)23-10-22-15/h1-9,17,21H,10H2
InChIKey: WOTHQAYNAPHLDM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 339914
TTD ID: D02QSH

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.