C429-0447 Screening compound: 2-({2-[(2-chlorophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-yl}amino)benzonitrile

C429-0447 Screening compound: 2-({2-[(2-chlorophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-yl}amino)benzonitrile
C429-0447 Screening compound: 2-({2-[(2-chlorophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-yl}amino)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C429-0447
2-({2-[(2-chlorophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-yl}amino)benzonitrile

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

C429-0447

Molecular Formula

C22H16ClN3O (C22 H16 ClN3 O)

Compound Name

2-({2-[(2-chlorophenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-yl}amino)benzonitrile

IUPAC name

2-({2-[(2-chlorophenyl)methyl]-3-oxo-23-dihydro-1H-isoindol-1-yl}amino)benzonitrile

SMILES

N#Cc(cccc1)c1NC(c1c2cccc1)N(Cc(cccc1)c1Cl)C2=O

InChI

InChI=1S/C22H16ClN3O/c23-19-11-5-1-8-16(19)14-26-21(17-9-3-4-10-18(17)22(26)27)25-20-12-6-2-7-15(20)13-24/h1-12,21,25H,14H2/t21-/m0/s1

InChI Key

CDDNWQGLRQQYLC-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14756130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.84

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.573

Distribution Coefficient, logD

4.573

Water Solubility, LogSw

-4.64

Polar Surface Area

41.360

Acid Dissociation Constant (pKa)

15.17

Base Dissociation Constant (pKb)

-3.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.10

C429-0447 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C429-0447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C429-0447?
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What is the minimum amount of C429-0447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C429-0447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C429-0447
  • 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 C429-0447 available by request