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]
ATC Code
L02AA04: Fosfestrol
L02AA: Estrogens
L02A: HORMONES AND RELATED AGENTS
L02: ENDOCRINE THERAPY
L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L02AA04: Fosfestrol
L02AA: Estrogens
L02A: HORMONES AND RELATED AGENTS
L02: ENDOCRINE THERAPY
L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
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
CHEMBL4532
CAS Number
522-40-7
TTD ID
D0JO8Z
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 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.