Details of the Drug

General Information of Drug (ID: DMTL6ES)

Drug Name
4-[1,2-bis(4-hydroxyphenyl)hex-1-enyl]phenol
Synonyms CHEMBL38222
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): 1 Molecular Weight (mw) 360.4
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H24O3
IUPAC Name
4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenol
Canonical SMILES
CCCCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C24H24O3/c1-2-3-4-23(17-5-11-20(25)12-6-17)24(18-7-13-21(26)14-8-18)19-9-15-22(27)16-10-19/h5-16,25-27H,2-4H2,1H3
InChIKey
QMNAADNBEBCAEQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10948394
ChEBI ID
CHEMBL38222
TTD ID
D06DNN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antiestrogenically active 1,1,2-tris(4-hydroxyphenyl)alkenes without basic side chain: synthesis and biological activity. J Med Chem. 2003 Apr 10;46(8):1484-91.