Details of the Drug

General Information of Drug (ID: DM70OIC)

Drug Name
DIHYDRORALOXIFENE
Synonyms DIHYDRORALOXIFENE; CHEMBL14955; BDBM50217538; ZINC15919388
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) 475.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H29NO4S
IUPAC Name
[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
Canonical SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)[C@@H]3[C@H](SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C28H29NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/s1
InChIKey
IKZMTNSYXDOFJH-IXCJQBJRSA-N
Cross-matching ID
PubChem CID
15788490
ChEBI ID
CHEMBL14955
TTD ID
D02VIW

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 Synthesis and biological activity of trans-2,3-dihydroraloxifene. Bioorg Med Chem Lett. 1999 Apr 19;9(8):1137-40.