DrugBank: Carboxin (DB04657)

targets (1)

Identification

Name

Carboxin

Accession Number

DB04657

Type

small molecule

Groups

experimental

Description

A systemic agricultural fungicide and seed treatment agent.

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin
2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin
Carbathiin
Carbathiine
Carboxine
CBX

Salts

Not Available

Brand names

Name	Company
Kisvax
Vitavax

Brand mixtures

Not Available

Categories

Fungicides, Industrial

CAS number

5234-68-4

Weight

Average: 235.302
Monoisotopic: 235.066699355

Chemical Formula

C₁₂H₁₃NO₂S

InChI Key

InChIKey=GYSSRZJIHXQEHQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

Plain Text

IUPAC Name

2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

SMILES

CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	91.5 °C	PhysProp
water solubility	147 mg/L (at 20 °C)	TOMLIN,C (2003)
logP	2.14	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
water solubility	5.36e-01 g/l	ALOGPS
logP	1.65	ALOGPS
logP	1.51	ChemAxon
logS	-2.6	ALOGPS
pKa (strongest acidic)	13.24	ChemAxon
pKa (strongest basic)	-2.1	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	2	ChemAxon
hydrogen donor count	1	ChemAxon
polar surface area	38.33	ChemAxon
rotatable bond count	2	ChemAxon
refractivity	69.1	ChemAxon
polarizability	24.87	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C11255
PubChem Compound	21307
PubChem Substance	46507275
ChemSpider	20027
HET	CBE

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

Not Available

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Pharmacological action: unknown Organism class: human UniProt ID: P31040 Gene: SDHA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial

Pharmacological action: unknown
Organism class: human
UniProt ID: P31040 Link_out

Gene: SDHA Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on September 11, 2007 11:49 / Updated on February 08, 2013 16:23