DrugBank: 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE (DB07268)

targets (1)

Identification

Name

2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

Accession Number

DB07268

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: 321.3333
Monoisotopic: 321.122574749

Chemical Formula

C₁₇H₁₅N₅O₂

InChI Key

InChIKey=QHPKKGUGRGRSGA-UHFFFAOYSA-N

InChI

InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

Plain Text

IUPAC Name

2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

SMILES

NC(=O)C1=CC=CC=C1NC1=NC(NC2=CC(O)=CC=C2)=NC=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

Not Available

Predicted Properties

Property	Value	Source
water solubility	7.26e-02 g/l	ALOGPS
logP	2.69	ALOGPS
logP	4.05	ChemAxon
logS	-3.6	ALOGPS
pKa (strongest acidic)	9.63	ChemAxon
pKa (strongest basic)	5.12	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	6	ChemAxon
hydrogen donor count	4	ChemAxon
polar surface area	113.16	ChemAxon
rotatable bond count	5	ChemAxon
refractivity	91.01	ChemAxon
polarizability	33.51	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	16058637
PubChem Substance	99443739
ChemSpider	17218356
ChEBI	40332
ChEMBL	40332
HET	859

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. Mitogen-activated protein kinase 8 Pharmacological action: unknown JNK1 isoforms display different binding patterns:beta-1 preferentially binds to c-Jun, whereas alpha-1, alpha-2, and beta- 2 have a similar low level of binding to both c-Jun or ATF2. However, there is no correlation between binding and phosphorylation, which is achieved at about the same efficiency by all isoforms Organism class: human UniProt ID: P45983 Gene: MAPK8 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. Mitogen-activated protein kinase 8

Pharmacological action: unknown

JNK1 isoforms display different binding patterns:beta-1 preferentially binds to c-Jun, whereas alpha-1, alpha-2, and beta- 2 have a similar low level of binding to both c-Jun or ATF2. However, there is no correlation between binding and phosphorylation, which is achieved at about the same efficiency by all isoforms

Organism class: human
UniProt ID: P45983 Link_out

Gene: MAPK8 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 15, 2010 15:19 / Updated on February 08, 2013 16:25