Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00952)
Name
Clascoterone
Synonyms    Click to Show/Hide the Synonyms of This API
Clascoterone; 17 alpha-propionate; 19608-29-8; CB-03-01; Cortexolone 17alpha-propionate; UNII-XN7MM8XG2M; Cortexolone 17 alpha-propionate; XN7MM8XG2M; Clascoterone (USAN); Clascoterone [USAN]; Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-; (8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate; [(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate; Winlevi; Cortodoxone 17alpha-propionate; 17; A-propionate; 17 alpha-propionate /; SCHEMBL1231152; CHEMBL3590187; GTPL11215; DTXSID10471883; Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 17-propionate; BCP02565; EX-A1953; ZINC6716459; 11-deoxycortisol 17alpha-propionate; ABP000950; s6896; AKOS030526694; BCP9000062; CB-0301; CS-1151; DB12499; 17alpha-(Propionyloxy)deoxycorticosterone; AC-31957; HY-13331; clascoterone; 19608-29-8; cb-03-1; D11451; W-5750; Q27293917; 21-hydroxy-17-(1-oxopropoxy)-pregn-4-ene-3,20-dione
Clinical Status
Approved
PubChem CID
11750009
Formula
C24H34O5
Canonical SMILES
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CO
InChI
1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
InChIKey
GPNHMOZDMYNCPO-PDUMRIMRSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=11750009"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 402.5 Topological Polar Surface Area 80.7
XlogP 3.9 Complexity 769
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Clascoterone 1% cream Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Cetylalcohol; Citric Acid Monohydrate; Edetate Disodium; Mineral Oil; Mono-Glycerides; Di-Glycerides; Polysorbate 80; Propylene Glycol; Purified Water; Vitamin E
                   Dosage Form Cream
                   Company Cassiopea Spa
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Alpha-tocopherol DIG Info Glutathione S-transferase P (IC50 = 500 nM) [1]
Cetyl alcohol DIG Info Breast cancer FM3A cells (EC50 = 1600 nM) [2]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [3]
Polysorbate 80 DIG Info Prostaglandin G/H synthase 1 (IC50 = 1 uM) [4]
References
1 Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example. J Med Chem. 2018 Sep 13; 61(17):7448-7470.
2 Synthesis and notable antimalarial activity of acyclic peroxides, L-(alkyldioxy)-L-(methyldioxy)cyclododecanes. J Med Chem. 2002 Mar 14; 45(6):1374-8.
3 Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
4 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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