Details of the Drug

General Information of Drug (ID: DMMVASI)

• Drug Name: 4-Bromo-1-imidazol-1-ylmethyl-xanthen-9-one
• Synonyms: CHEMBL78322; 331684-13-0; 4-Bromo-1-imidazol-1-ylmethyl-xanthen-9-one; CTK1B8690; DTXSID70440555; BDBM50097370; AKOS030562752; 1-(imidazol-1-ylmethyl)-4-bromo-9h-9-xanthenone; 1-(1H-Imidazole-1-ylmethyl)-4-bromo-9H-xanthene-9-one; 9H-Xanthen-9-one, 4-bromo-1-(1H-imidazol-1-ylmethyl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #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: 4-bromo-1-(imidazol-1-ylmethyl)xanthen-9-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3O2)Br)CN4C=CN=C4
  InChI: InChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)15-16(21)12-3-1-2-4-14(12)22-17(13)15/h1-8,10H,9H2
  InChIKey: FSWPWGQUEZXZFV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10473365
  CAS Number: 331684-13-0
  TTD ID: D07IQG

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]
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

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.