CAS 763111-49-5|4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one|4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one|4-{[3-(1,4-diazepane-1-carbon...

General Information

Structure

Molecular Formula

C₂₁H₂₁FN₄O₂

Molecular Mass

380.4154432

Exact Mass

380.16485415

Charge

InChI

InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

InChIKey

HGEPGGJUGUMFHT-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1C(=O)N1CCNCCC1)Cc1n[nH]c(=O)c2c1cccc2

Isomeric Smiles

C1CCNCCN1C(=O)c1cc(ccc1F)Cc1c2ccccc2c(=O)[nH]n1

Calculated Properties

JChem

Acid pKa

11.064113

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2447336

LogD (pH = 7.4)

0.38812488

Log P

1.6340997

Molar Refractivity

105.4272

Polarizability

38.941532

Polar Surface Area

73.8

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.69

LOG S

-3.81

Solubility (Water)

5.85e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-oneKU0058948KU-0058948 KU 00589481-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]hexahydro-1H-1,4-diazepine4-[[4-fluoro-3-[(hexahydro-1H-1,4-diazepin-1-yl)carbonyl]phenyl]methyl]-1(2H)-phthalazinone

IUPAC name

4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one

IUPAC Traditional name

4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-2H-phthalazin-1-one

Names and Identifiers

Registration numbers

CAS Number

763111-49-5

PubChem SID

99444529160969113

PubChem CID

11291932

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information

Certificate of Analysis

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Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

TRC

K660400

KU-0058948 is a poly (ADP-ribose) polymerase (PARP) inhibitor. Studies show that KU-0058948 a potent agonist that activates transfected extracellular signal-regulated kinase 8 (ERK8) in cells. KU-0058948 induces cell cycle arrest and apoptosis of primary

DrugBank

DB08058

Drug information: experimental

Molecule Details

References

PubChem Literature

From Data Sources

• Klevernic, I.V. et al.: FEBS Lett., 583, 680 (2009)

• Gaymes, T.J. et al.: Haematologica, 94, 638 (2009)

References

Bioactivity

PubChem BioAssay