8013-9667 Screening compound: methyl 2-[((E)-2-cyano-3-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}-2-propenoyl)amino]benzoate

8013-9667 Screening compound: methyl 2-[((E)-2-cyano-3-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}-2-propenoyl)amino]benzoate
8013-9667 Screening compound: methyl 2-[((E)-2-cyano-3-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}-2-propenoyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9667
methyl 2-[((E)-2-cyano-3-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}-2-propenoyl)amino]benzoate

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

8013-9667

Molecular Formula

C28H26N2O5 (C28 H26 N2 O5)

Compound Name

methyl 2-[((E)-2-cyano-3-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}-2-propenoyl)amino]benzoate

IUPAC name

methyl 2-[(2E)-2-cyano-3-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}prop-2-enamido]benzoate

SMILES

CCOc(cc(/C=C(/C(Nc(cccc1)c1C(OC)=O)=O)\C#N)cc1)c1OCc1ccc(C)cc1

InChI

InChI=1S/C28H26N2O5/c1-4-34-26-16-21(13-14-25(26)35-18-20-11-9-19(2)10-12-20)15-22(17-29)27(31)30-24-8-6-5-7-23(24)28(32)33-3/h5-16H,4,18H2,1-3H3,(H,30,31)

InChI Key

AJLARMMTOLJELC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.179

Distribution Coefficient, logD

3.791

Water Solubility, LogSw

-5.06

Polar Surface Area

75.386

Acid Dissociation Constant (pKa)

6.03

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.86

8013-9667 in Drug Discovery

Included in Screening Libraries

?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
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-9667 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9667?
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What is the minimum amount of 8013-9667 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9667
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9667
  • 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 8013-9667 available by request