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
TTD ID
D0O0BL

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.