Details of the Drug

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
DrugBank ID: DB05846
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)

MIA Detail

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)

MEA Detail

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.