Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00617)
Name
Secobarbital
Synonyms    Click to Show/Hide the Synonyms of This API
secobarbital; Quinalbarbitone; Seconal; Secobarbitone; Meballymal; Quinalbarbital; Evronal; 76-73-3; Hypotrol; Secobarbitalum; Barbosec; (+-)-Secobarbital; Secobarbitale [DCIT]; 5-ALLYL-5-(1-METHYLBUTYL)BARBITURIC ACID; Secobarbitalum [INN-Latin]; Immenox; Meballymalum; Somosal; 5-Allyl-5-(1-methylbutyl)malonylurea; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-; Hyptran; Barbituric acid, 5-allyl-5-(1-methylbutyl)-; 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione; (+/-)-Secobarbital; CHEBI:9073; 5-Allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; DEA No. 2315; Secobarbitale; 5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione; Sodium secobarbital; 5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; Sodium quinalbarbitone; 5-Allyl-5-(1-methylbutyl)barbiturate; Seconal (TN); HSDB 3182; Secobarbital suppository dosage form; EINECS 200-982-2; Secobarbital (USP/INN); Secobarbital [USP:INN]; (+-)-5-Allyl-5-(1-methylbutyl)-barbituric acid; BRN 0225330; NCGC00247712-01; Hyptran (Salt/Mix); Imesonal (Salt/Mix); Trisomnin (Salt/Mix); Immenoctal (Salt/Mix); BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (+-)-; CHEMBL447; (.+/-.))-Secobarbital; SCHEMBL80734; 29071-21-4; 5-24-09-00235 (Beilstein Handbook Reference); GTPL7615; DTXSID6044145; SCHEMBL11110602; Secobarbital, analytical standard; Secobarbital 0.1 mg/ml in Methanol; Secobarbital 1.0 mg/ml in Methanol; 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione; 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione; DB00418; 5-allyl-(1-methyl-butyl)-barbituric acid; 5-allyl-5-(1-methylbutyl)-barbituric acid; D00430; Q414788; Secobarbital suppository dosage form [DEA No. 2316]; Secobarbital, United States Pharmacopeia (USP) Reference Standard; 2,4,6(1H,3H,5H)-Pyrimidinitrione, 5-(1-methylbutyl)-5-(2-propenyl)-; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propen-1-yl)-; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (+-)- (9CI); Secobarbital solution, 1 mg/mL in methanol, ampule of 1 mL, certified reference material; Secobarbital solution, 1.0 mg/mL in methanol, analytical standard, for drug analysis
Clinical Status
Approved
Disease Indication Insomnia ICD-11: 7A00 [1]
PubChem CID
5193
Formula
C12H18N2O3
Canonical SMILES
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI
1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
KQPKPCNLIDLUMF-UHFFFAOYSA-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=5193"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 238.28 Topological Polar Surface Area 75.3
XlogP 2 Complexity 343
Heavy Atom Count 17 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Full List of Drug Formulations (DFMs) Containing This API
          Secobarbital 100 mg capsule 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
D&c yellow no. 10; Magnesium stearate; Titanium dioxide; Fd&c red no. 3; Dimethicone; Gelatin; Starch, corn
                   Dosage Form Oral Capsule
                   Company Marathon Pharmaceuticals; Valeant Pharmaceuticals
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Quinoline yellow WS DIG Info Estrogen receptor alpha (IC50 = 18 uM) [2]
FD&C red no. 3 DIG Info Phosphodiesterase 3A (IC50 = 0.092 uM) [2]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
References
1 FDA label for approved loxapine from the official website of the U.S. Food and Drug Administration.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
3 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.

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