K953-0126 Screening compound: N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

K953-0126 Screening compound: N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
K953-0126 Screening compound: N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K953-0126
N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K953-0126

Molecular Formula

C38H24N2O8 (C38 H24 N2 O8)

Compound Name

N-(4-{[2-(2H-1,3-benzodioxol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

IUPAC name

N-(4-{[2-(2H-13-benzodioxol-5-yl)-13-dioxo-23-dihydro-1H-isoindol-5-yl]oxy}phenyl)-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide

SMILES

Cc(cc1)ccc1C(c1c2cccc1)=C(C(Nc(cc1)ccc1Oc(cc1)cc(C(N3c(cc4)cc5c4OCO5)=O)c1C3=O)=O)OC2=O

InChI

InChI=1S/C38H24N2O8/c1-21-6-8-22(9-7-21)33-27-4-2-3-5-29(27)38(44)48-34(33)35(41)39-23-10-13-25(14-11-23)47-26-15-16-28-30(19-26)37(43)40(36(28)42)24-12-17-31-32(18-24)46-20-45-31/h2-19H,20H2,1H3,(H,39,41)

InChI Key

SYIJUEYJHXXLQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03021138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

636.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

7.001

Distribution Coefficient, logD

7.001

Water Solubility, LogSw

-5.71

Polar Surface Area

96.564

Acid Dissociation Constant (pKa)

11.75

Base Dissociation Constant (pKb)

-2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.30

K953-0126 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K953-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K953-0126?
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What is the minimum amount of K953-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K953-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K953-0126
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K953-0126 available by request