Details of the Drug

General Information of Drug (ID: DMHDF7B)

Drug Name
Thiamylal
Synonyms
Surital; Thioquinalbarbitone; Thioseconal; Thiamylal [USAN]; Surital (TN); Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-(VAN); Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-(VAN) (8CI); Dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione; Dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6-(1H,5H)-pyrimidinedione; 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-(9CI); 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione; 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure; 5-Allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione; 5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Indication
Disease Entry ICD 11 Status REF
Anaesthesia 9A78.6 Approved [1], [2]
Therapeutic Class
Hypnotics and Sedatives
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.35
Topological Polar Surface Area (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Absorption
The drug is rapidly absorbed [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 14.3 hours [4]
Metabolism
The drug is metabolized via the hepatic [3]
Chemical Identifiers
Formula
C12H18N2O2S
IUPAC Name
5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Canonical SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
InChI
InChI=1S/C12H18N2O2S/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
XLOMZPUITCYLMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3032285
ChEBI ID
CHEBI:9536
CAS Number
77-27-0
DrugBank ID
DB01154
TTD ID
D06NSA
INTEDE ID
DR1579

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor gamma-3 (GABRG3) TTEX6LM GBRG3_HUMAN Modulator [5]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [6]
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [7]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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2 Drug information of Thiamylal, 2008. eduDrugs.
3 FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
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