8013-8243 Screening compound: 3-[((E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenoyl)amino]benzoic acid

8013-8243 Screening compound: 3-[((E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenoyl)amino]benzoic acid
8013-8243 Screening compound: 3-[((E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenoyl)amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8243
3-[((E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenoyl)amino]benzoic acid

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

8013-8243

Molecular Formula

C26H21ClN2O5 (C26 H21 ClN2 O5)

Compound Name

3-[((E)-3-{4-[(2-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenoyl)amino]benzoic acid

IUPAC name

3-[(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-2-cyanoprop-2-enamido]benzoic acid

SMILES

CCOc(cc(/C=C(/C(Nc1cc(C(O)=O)ccc1)=O)\C#N)cc1)c1OCc(cccc1)c1Cl

InChI

InChI=1S/C26H21ClN2O5/c1-2-33-24-13-17(10-11-23(24)34-16-19-6-3-4-9-22(19)27)12-20(15-28)25(30)29-21-8-5-7-18(14-21)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)

InChI Key

SLCZMYOUPOPOIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03154954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.432

Distribution Coefficient, logD

2.546

Water Solubility, LogSw

-5.63

Polar Surface Area

83.318

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.54

8013-8243 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-8243 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8243?
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What is the minimum amount of 8013-8243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8243
  • 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 8013-8243 available by request