Details of the Drug

General Information of Drug (ID: DMGL4MJ)

Drug Name

1-Bromo-4-imidazol-1-ylmethyl-xanthen-9-one

Synonyms

CHEMBL421829; 1-Bromo-4-imidazol-1-ylmethyl-xanthen-9-one; BDBM50097367; 4-((1H-imidazol-1-yl)methyl)-1-bromo-9H-xanthen-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)

355.2

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H11BrN2O2
IUPAC Name: 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3O2)CN4C=CN=C4)Br
InChI: InChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)17-15(13)16(21)12-3-1-2-4-14(12)22-17/h1-8,10H,9H2
InChIKey: DPCAMTPMSZHJLT-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.