8013-8281 Screening compound: (E)-3-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-N~1~-(3,5-dichlorophenyl)-2-propenamide

8013-8281 Screening compound: (E)-3-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-N~1~-(3,5-dichlorophenyl)-2-propenamide
8013-8281 Screening compound: (E)-3-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-N~1~-(3,5-dichlorophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8281
(E)-3-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-N~1~-(3,5-dichlorophenyl)-2-propenamide

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

8013-8281

Molecular Formula

C25H19Cl3N2O3 (C25 H19 Cl3 N2 O3)

Compound Name

(E)-3-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-N~1~-(3,5-dichlorophenyl)-2-propenamide

IUPAC name

(2E)-3-{4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl}-2-cyano-N-(35-dichlorophenyl)prop-2-enamide

SMILES

CCOc(cc(/C=C(/C(Nc1cc(Cl)cc(Cl)c1)=O)\C#N)cc1)c1OCc(cc1)ccc1Cl

InChI

InChI=1S/C25H19Cl3N2O3/c1-2-32-24-10-17(5-8-23(24)33-15-16-3-6-19(26)7-4-16)9-18(14-29)25(31)30-22-12-20(27)11-21(28)13-22/h3-13H,2,15H2,1H3,(H,30,31)

InChI Key

UTLMMIFQNMMJFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.8

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.958

Distribution Coefficient, logD

5.712

Water Solubility, LogSw

-6.53

Polar Surface Area

54.910

Acid Dissociation Constant (pKa)

6.18

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

8013-8281 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 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:
  • 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 8013-8281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8281?
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What is the minimum amount of 8013-8281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8281
  • 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 8013-8281 available by request