8013-9467 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-2-cyano-2-propenamide

8013-9467 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-2-cyano-2-propenamide
8013-9467 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-2-cyano-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9467
(E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-2-cyano-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

8013-9467

Molecular Formula

C26H22ClN3O4 (C26 H22 ClN3 O4)

Compound Name

(E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-2-cyano-2-propenamide

IUPAC name

(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-2-cyano-N-(4-acetamidophenyl)prop-2-enamide

SMILES

CC(Nc(cc1)ccc1NC(/C(/C#N)=C/c(cc1)cc(OC)c1OCc(cccc1)c1Cl)=O)=O

InChI

InChI=1S/C26H22ClN3O4/c1-17(31)29-21-8-10-22(11-9-21)30-26(32)20(15-28)13-18-7-12-24(25(14-18)33-2)34-16-19-5-3-4-6-23(19)27/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)

InChI Key

FNOWBDXUFWBXHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.93

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.364

Distribution Coefficient, logD

4.362

Water Solubility, LogSw

-4.59

Polar Surface Area

78.592

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.54

8013-9467 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8013-9467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9467?
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What is the minimum amount of 8013-9467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9467
  • 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 8013-9467 available by request