Details of the Drug

General Information of Drug (ID: DMEXYSP)

Drug Name
2-Phenyl-4-[1,2,4]triazol-1-yl-chroman-7-ol
Synonyms CHEMBL187185; 2-Phenyl-4-[1,2,4]triazol-1-yl-chroman-7-ol
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) 293.32
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H15N3O2
IUPAC Name
2-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydro-2H-chromen-7-ol
Canonical SMILES
C1C(C2=C(C=C(C=C2)O)OC1C3=CC=CC=C3)N4C=NC=N4
InChI
InChI=1S/C17H15N3O2/c21-13-6-7-14-15(20-11-18-10-19-20)9-16(22-17(14)8-13)12-4-2-1-3-5-12/h1-8,10-11,15-16,21H,9H2
InChIKey
FDEHVWXURCBTAP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44394887
ChEBI ID
CHEMBL187185
TTD ID
D0O0BL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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

References

1 Synthesis and evaluation of 4-triazolylflavans as new aromatase inhibitors. Bioorg Med Chem Lett. 2004 Oct 18;14(20):5215-8.