Details of the Drug

General Information of Drug (ID: DM2Q19U)

Drug Name
Equilin
Synonyms 7-Dehydroestrone; Dihydroequilenin; Equilin [USP]; UNII-08O86EX0J4; CCRIS 9074; EINECS 207-488-6; NSC 10971; BRN 2624302
Indication
Disease Entry ICD 11 Status REF
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [1]
Discovery agent N.A. Investigative [2]
Therapeutic Class
Antiviral Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 268.3
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H20O2
IUPAC Name
(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey
WKRLQDKEXYKHJB-HFTRVMKXSA-N
Cross-matching ID
PubChem CID
223368
ChEBI ID
CHEBI:42309
CAS Number
474-86-2
UNII
08O86EX0J4
DrugBank ID
DB02187
TTD ID
D0KD9F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [2]
HUMAN estrogen receptor (ESR1) TTAHMI6 ESR1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Androgen receptor (AR) OTUBKAZZ ANDR_HUMAN Protein Interaction/Cellular Processes [3]
Retinoic acid receptor RXR-alpha (RXRA) OTP1TBDM RXRA_HUMAN Protein Interaction/Cellular Processes [4]
Trefoil factor 1 (TFF1) OTCYQH4F TFF1_HUMAN Gene/Protein Processing [5]
Utrophin OT7TZ637 UTRN_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Prevention and therapy of COVID-19 via exogenous estrogen treatment for both male and female patients. J Pharm Pharm Sci. 2020;23(1):75-85.
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Identifying environmental chemicals as agonists of the androgen receptor by using a quantitative high-throughput screening platform. Toxicology. 2017 Jun 15;385:48-58. doi: 10.1016/j.tox.2017.05.001. Epub 2017 May 4.
4 Limited Chemical Structural Diversity Found to Modulate Thyroid Hormone Receptor in the Tox21 Chemical Library. Environ Health Perspect. 2019 Sep;127(9):97009. doi: 10.1289/EHP5314. Epub 2019 Sep 30.
5 Tartrazine and sunset yellow are xenoestrogens in a new screening assay to identify modulators of human oestrogen receptor transcriptional activity. Toxicology. 2012 Aug 16;298(1-3):40-51. doi: 10.1016/j.tox.2012.04.014. Epub 2012 May 3.
6 Drug discovery for Duchenne muscular dystrophy via utrophin promoter activation screening. PLoS One. 2011;6(10):e26169. doi: 10.1371/journal.pone.0026169. Epub 2011 Oct 20.