Details of the Drug

General Information of Drug (ID: DMN7KHS)

Drug Name
1-Imidazol-1-ylmethyl-4-nitro-xanthen-9-one
Synonyms CHEMBL307160; 1-Imidazol-1-ylmethyl-4-nitro-xanthen-9-one; BDBM50097363; 1-(imidazol-1-ylmethyl)-4-nitro-9h-9-xanthenone; 4-Nitro-1-(1H-imidazole-1-ylmethyl)-9H-xanthene-9-one
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) 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
1-(imidazol-1-ylmethyl)-4-nitroxanthen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3O2)[N+](=O)[O-])CN4C=CN=C4
InChI
InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-13(20(22)23)6-5-11(15(16)17)9-19-8-7-18-10-19/h1-8,10H,9H2
InChIKey
VKGUMSNSPMTJMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10853186
TTD ID
D07CTI

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.