DrugBank: 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One (DB02656)

targets (2)

Identification

Name

2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One

Accession Number

DB02656 (EXPT02073)

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

Enzyme Inhibitors

CAS number

154447-36-6

Weight

Average: 307.3432
Monoisotopic: 307.120843415

Chemical Formula

C₁₉H₁₇NO₃

InChI Key

InChIKey=CZQHHVNHHHRRDU-UHFFFAOYSA-N

InChI

InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Plain Text

IUPAC Name

2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one

SMILES

O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

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	1.27e-01 g/l	ALOGPS
logP	3.46	ALOGPS
logP	3.41	ChemAxon
logS	-3.4	ALOGPS
pKa (strongest acidic)	15.95	ChemAxon
pKa (strongest basic)	3.47	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	4	ChemAxon
hydrogen donor count	0	ChemAxon
polar surface area	38.77	ChemAxon
rotatable bond count	2	ChemAxon
refractivity	98.5	ChemAxon
polarizability	32.75	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C15195
PubChem Compound	3973
PubChem Substance	46504762
ChemSpider	3835
BindingDB	12915
HET	LY2

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1YI3

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Proto-oncogene serine/threonine-protein kinase Pim-1 Pharmacological action: unknown Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 Organism class: human UniProt ID: P11309 Gene: PIM1 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 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 2. Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Pharmacological action: unknown 3-phosphorylates the cellular phosphoinositide PtdIns- 4,5-biphosphate (PtdIns(4,5)P2) to produce PtdIns-3, 4,5- triiphosphate (PtdIns(3,4,5)P3). Links G-protein coupled receptor activation to the secondary messenger PtdIns(3,4,5)P3 production Organism class: human UniProt ID: P48736 Gene: PIK3CG 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. Proto-oncogene serine/threonine-protein kinase Pim-1

Pharmacological action: unknown

Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3

Organism class: human
UniProt ID: P11309 Link_out

Gene: PIM1 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
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

2. Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform

Pharmacological action: unknown

3-phosphorylates the cellular phosphoinositide PtdIns- 4,5-biphosphate (PtdIns(4,5)P2) to produce PtdIns-3, 4,5- triiphosphate (PtdIns(3,4,5)P3). Links G-protein coupled receptor activation to the secondary messenger PtdIns(3,4,5)P3 production

Organism class: human
UniProt ID: P48736 Link_out

Gene: PIK3CG 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 June 13, 2005 07:24 / Updated on February 08, 2013 16:21