Details of the Drug

General Information of Drug (ID: DMDXRP1)

Drug Name
ETHISTERONE
Synonyms
17-Hydroxypregn-4-en-20-yn-3-one; Syngestrotabs; Aethisteron; Progestolets; Pregneninolone; Progestoral; Gestoral; Ethinone; Colutoid; Trosinone; Prolutol; Progestab; Produxan; Nalutoral; Prodroxan; Prodoxan; Nugestoral; Pregnin; Prone; Lucorteum Oral; Lutidon Oral; Progestin P; Proluton C; Primolut C; Ora-Lutin; Ethinyltestosterone; Anhydroxyprogesterone; 17.alpha.-Ethynyltestosterone; Anhydrohydroxyprogesterone; Ethynyltestosterone; Testosterone, 17-ethynyl-; NSC-9565; 17-Ethinyltestosterone; 17.alpha.-Pregn-4-en-20-yn-3-one, 17-hydroxy-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 312.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H28O2
IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C
InChI
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey
CHNXZKVNWQUJIB-CEGNMAFCSA-N
Cross-matching ID
PubChem CID
5284557
ChEBI ID
CHEBI:34749
CAS Number
434-03-7
TTD ID
D01SLA
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Myb-related protein A (MYBL1) OTBJMC2P MYBA_HUMAN Gene/Protein Processing [2]
Protein GREB1 (GREB1) OTU6ZA26 GREB1_HUMAN Gene/Protein Processing [2]
Serine/threonine-protein kinase Sgk1 (SGK1) OT301T1U SGK1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-b... Bioorg Med Chem. 2007 Feb 1;15(3):1483-503.
2 A Gene Expression Biomarker Identifies Chemical Modulators of Estrogen Receptor in an MCF-7 Microarray Compendium. Chem Res Toxicol. 2021 Feb 15;34(2):313-329. doi: 10.1021/acs.chemrestox.0c00243. Epub 2021 Jan 6.