Details of the Drug

General Information of Drug (ID: DMXS8LN)

Drug Name
Trans-hydroxytamoxifen
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 387.5
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H29NO2
IUPAC Name
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol
Canonical SMILES
CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=C(C=C3)O
InChI
InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKey
DODQJNMQWMSYGS-QPLCGJKRSA-N
Cross-matching ID
PubChem CID
5284643
CAS Number
82413-23-8
TTD ID
D0B4VV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Antagonist [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Antagonist [1]
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References

1 Antagonists selective for estrogen receptor alpha. Endocrinology. 2002 Mar;143(3):941-7.