DrugBank: Sp-876 (DB03558)

targets (1)

Identification

Name

Sp-876

Accession Number

DB03558 (EXPT03087)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

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

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

Not Available

Weight

Average: 499.492
Monoisotopic: 499.126064725

Chemical Formula

C₂₀H₂₅N₃O₁₀S

InChI Key

InChIKey=SRAHBOKVSSZEHQ-CABCVRRESA-N

InChI

InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1

Plain Text

IUPAC Name

(2R)-2-({4-[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid

SMILES

OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

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

Not Available

Predicted Properties

Property	Value	Source
water solubility	3.53e-01 g/l	ALOGPS
logP	-0.89	ALOGPS
logP	-0.98	ChemAxon
logS	-3.1	ALOGPS
pKa (strongest acidic)	2.58	ChemAxon
pKa (strongest basic)	-1.3	ChemAxon
physiological charge	-3	ChemAxon
hydrogen acceptor count	10	ChemAxon
hydrogen donor count	5	ChemAxon
polar surface area	207.48	ChemAxon
rotatable bond count	11	ChemAxon
refractivity	114.23	ChemAxon
polarizability	47.04	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	46936716
PubChem Substance	46504915
HET	TP4

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1F4G

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Thymidylate synthase Pharmacological action: unknown Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation Organism class: bacterial UniProt ID: P0A884 Gene: thyA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Targets

1. Thymidylate synthase

Pharmacological action: unknown

Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation

Organism class: bacterial
UniProt ID: P0A884 Link_out

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

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:22