Details of the Drug

General Information of Drug (ID: DMA26L4)

Drug Name

8-Imidazol-1-ylmethyl-5-nitro-chromen-4-one

Synonyms

CHEMBL351167; 8-Imidazol-1-ylmethyl-5-nitro-chromen-4-one; BDBM50097362; 8-((1H-imidazol-1-yl)methyl)-5-nitro-4H-chromen-4-one

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)

271.23

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H9N3O4
IUPAC Name: 8-(imidazol-1-ylmethyl)-5-nitrochromen-4-one
Canonical SMILES: C1=CC(=C2C(=O)C=COC2=C1CN3C=CN=C3)[N+](=O)[O-]
InChI: InChI=1S/C13H9N3O4/c17-11-3-6-20-13-9(7-15-5-4-14-8-15)1-2-10(12(11)13)16(18)19/h1-6,8H,7H2
InChIKey: YKATXTHPSQAGQZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A new class of nonsteroidal aromatase inhibitors: design and synthesis of chromone and xanthone derivatives and inhibition of the P450 enzymes aromatase and 17 alpha-hydroxylase/C17,20-lyase. J Med Chem. 2001 Mar 1;44(5):672-80.