Details of the Drug

General Information of Drug (ID: DMD072M)

Drug Name
Fosfestrol
Synonyms
fosfestrol; Diethylstilbestrol diphosphate; 522-40-7; Phosphestrol; Phosphoestrolum; Honvan; Stilbestrol diphosphate; Desdp; Diethylstilbestryl diphosphate; Diethylstilbesterol diphosphate; ST52-Asta; Fosfestrolum [INN-Latin]; UNII-A0E0NMA80F; CCRIS 2778; (E)-Hex-3-ene-3,4-diylbis(4,1-phenylene) bis(dihydrogen phosphate); C18H22O8P2; EINECS 208-328-8; A0E0NMA80F; CHEBI:4532; Diethylstilbestrol diphosphate [USP]; NCGC00181335-01; Stilphostrol (TN); alpha,alpha'-Diethyl-(E)-4,4'-stilbenediol bis(dihydrogen phosphate)
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H22O8P2
IUPAC Name
[4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
Canonical SMILES
CC/C(=C(/CC)\\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O
InChI
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+
InChIKey
NLORYLAYLIXTID-ISLYRVAYSA-N
Cross-matching ID
PubChem CID
3032325
ChEBI ID
CHEBI:4532
CAS Number
522-40-7
TTD ID
D0JO8Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Impact of natural products on developing new anti-cancer agents. Chem Rev. 2009 Jul;109(7):3012-43.