DrugBank: LY249543 (DB04322)

targets (1)

Identification

Name

LY249543

Accession Number

DB04322 (EXPT01990)

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: 443.4531
Monoisotopic: 443.180483557

Chemical Formula

C₂₁H₂₅N₅O₆

InChI Key

InChIKey=ZUQBAQVRAURMCL-IUODEOHRSA-N

InChI

InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1

Plain Text

IUPAC Name

(2R)-2-[(4-{2-[(6R)-2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

SMILES

NC1=NC(O)=C2C[C@@H](CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=N1

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	8.34e-02 g/l	ALOGPS
logP	1.43	ALOGPS
logP	1.44	ChemAxon
logS	-3.7	ALOGPS
pKa (strongest acidic)	3.47	ChemAxon
pKa (strongest basic)	2.83	ChemAxon
physiological charge	-2	ChemAxon
hydrogen acceptor count	10	ChemAxon
hydrogen donor count	6	ChemAxon
polar surface area	187.76	ChemAxon
rotatable bond count	9	ChemAxon
refractivity	117.19	ChemAxon
polarizability	45.66	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	9846239
PubChem Substance	46505154
HET	L24

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1DIA

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. C-1-tetrahydrofolate synthase, cytoplasmic Pharmacological action: unknown Organism class: human UniProt ID: P11586 Gene: MTHFD1 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. C-1-tetrahydrofolate synthase, cytoplasmic

Pharmacological action: unknown
Organism class: human
UniProt ID: P11586 Link_out

Gene: MTHFD1 Link_out

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 16:23