General Information of Drug (ID: DMC4RK7)

Drug Name
MX-4509
Synonyms
17alpha-Estradiol; 57-91-0; Alfatradiol; Epiestradiol; 17-alpha-Estradiol; 3,17-Dihydroxyestratriene; 17a-estradiol; Estradiol-17alpha; Epiestrol; 17-Epiestradiol; Estra-1,3,5(10)-triene-3,17alpha-diol; 17alpha estradiol; NSC 20293; UNII-3VQ38D63M7; Alfatradiol [INN]; Oestradiol-17alpha; 17alpha-Oestradiol; Estradiol, 17alpha-; CHEBI:17160; VOXZDWNPVJITMN-SFFUCWETSA-N; 3VQ38D63M7; 17-epi-Estradiol; Alfatradiol (INN); Oestradiol-17-alpha; MITO-4509; Parkinsons therapeutics, MitoKor; Drug screening (Parkinsons), MitoKor; Estrogen analogs (Parkinsons), Mitokor
Indication
Disease Entry ICD 11 Status REF
Neurological disorder 6B60 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 272.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H24O2
IUPAC Name
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
InChIKey
VOXZDWNPVJITMN-SFFUCWETSA-N
Cross-matching ID
PubChem CID
68570
ChEBI ID
CHEBI:17160
CAS Number
57-91-0
TTD ID
D05BCA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor (AR) TTS64P2 ANDR_HUMAN Antagonist [2]
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Gene/Protein Processing [4]
Progesterone receptor (PGR) OT0FZ3QE PRGR_HUMAN Gene/Protein Processing [5]
Protein GREB1 (GREB1) OTU6ZA26 GREB1_HUMAN Gene/Protein Processing [5]
Trefoil factor 1 (TFF1) OTCYQH4F TFF1_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Neurological disorder
ICD Disease Classification 6B60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Androgen receptor (AR) DTT AR 2.13E-01 -0.07 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020680)
2 Androgen antagonistic effect of estramustine phosphate (EMP) metabolites on wild-type and mutated androgen receptor. Biochem Pharmacol. 1998 May 1;55(9):1427-33.
3 Review of the effects of 17alpha-estradiol in humans: a less feminizing estrogen with neuroprotective potential. Article first published online: 9 FEB 2009.
4 Mixture Effects of Bisphenol A and Its Structural Analogs on Estrogen Receptor Transcriptional Activation. Toxics. 2023 Dec 4;11(12):986. doi: 10.3390/toxics11120986.
5 Evaluation of an imaging-based in vitro screening platform for estrogenic activity with OECD reference chemicals. Toxicol In Vitro. 2022 Jun;81:105348. doi: 10.1016/j.tiv.2022.105348. Epub 2022 Mar 18.