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
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
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
ChEBI ID
CHEMBL78322
CAS Number
331684-13-0
TTD ID
D07IQG
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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]
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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
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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.