Details of the Drug

General Information of Drug (ID: DMPTI1Z)

Drug Name
3-[1-ethyl-2-(3-hydroxyphenyl)butyl]phenol
Synonyms
Metahexes trol; 3,3'-Hexestrol; Metahexestrol; 3,3'-Hes; 68266-24-0; meso-3,4-Bis(3'-hydroxyphenyl)hexane; BRN 3971661; NSC-297,170; meso-3,3'-(1,2-Diethylethylene)diphenol; NSC-297170; (R*,S*)-3,3'-(1,2-Diethyl-1,2-ethanediyl)bisphenol; Phenol, 3,3'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-; Phenol, 3,3'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel-; UNII-DSF584X94B; DSF584X94B; NSC 297170; 3-[4-(3-hydroxyphenyl)hexan-3-yl]phenol; AC1L2OPY; 1,2-Diethyl-1,2-bis(3'-hydroxyphenyl)ethane; AC1Q79WV; CHEMBL18268; SCHEMBL5014485
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) 270.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H22O2
IUPAC Name
3-[4-(3-hydroxyphenyl)hexan-3-yl]phenol
Canonical SMILES
CCC(C1=CC(=CC=C1)O)C(CC)C2=CC(=CC=C2)O
InChI
InChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3
InChIKey
KUJAWCSIKNKXLL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
100424
CAS Number
68266-24-0
TTD ID
D00AAU

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 Influence of alkyl chain ramification on estradiol receptor binding affinity and intrinsic activity of 1,2-dialkylated 1,2-bis(4- or 3-hydroxypheny... J Med Chem. 1986 Sep;29(9):1668-74.