Details of the Drug

General Information of Drug (ID: DMXZRND)

Drug Name
EFFUSOL
Synonyms
EFFUSOL; 73166-28-6; NSC 371300; 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol; UNII-S436Y000RU; CHEMBL205119; S436Y000RU; 1-methyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol; NSC-371300; 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1-methyl-; NSC371300; AC1L2PII; AC1Q7B8H; CTK8D4698; DTXSID00223419; MolPort-042-624-482; ZINC1588038; BDBM50180512; FT-0667825
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) 252.31
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H16O2
IUPAC Name
5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol
Canonical SMILES
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O
InChI
InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3
InChIKey
GEXAPRXWKRZPCK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
100801
ChEBI ID
CHEMBL205119
CAS Number
73166-28-6
TTD ID
D0W4WF
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
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 6H-Benzo[c]chromen-6-one derivatives as selective ERbeta agonists. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1468-72.