Details of the Drug

General Information of Drug (ID: DMZLVIF)

Drug Name

4-Imidazol-1-ylmethyl-1-nitro-xanthen-9-one

Synonyms

aromatase inhibitor i; CHEMBL159073; 4-(Imidazolylmethyl)-1-nitro-9H-9-xanthenone; 4-Imidazol-1-ylmethyl-1-nitro-xanthen-9-one; AC1L1D8C; CTK5I3006; BDBM50097366; 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one; 4-(1H-imidazol-1-ylmethyl)-1-nitro-9H-xanthen-9-one; 4-((1H-imidazol-1-yl)methyl)-1-nitro-9H-xanthen-9-one; 1-Nitro-4-(1H-imidazole-1-ylmethyl)-9H-xanthene-9-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)

321.29

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H11N3O4
IUPAC Name: 4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3O2)CN4C=CN=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
InChIKey: JLTNBMDVMUSXHQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2238
TTD ID: D01LOU

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	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.