8013-9471 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(4-bromobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenamide

8013-9471 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(4-bromobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenamide
8013-9471 Screening compound: (E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(4-bromobenzyl)oxy]-3-ethoxyphenyl}-2-cyano-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9471
(E)-N~1~-[4-(acetylamino)phenyl]-3-{4-[(4-bromobenzyl)oxy]-3-ethoxyphenyl}-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

8013-9471

Molecular Formula

C27H24BrN3O4 (C27 H24 BrN3 O4)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc(/C=C(/C(Nc(cc1)ccc1NC(C)=O)=O)\C#N)cc1)c1OCc(cc1)ccc1Br

InChI

InChI=1S/C27H24BrN3O4/c1-3-34-26-15-20(6-13-25(26)35-17-19-4-7-22(28)8-5-19)14-21(16-29)27(33)31-24-11-9-23(10-12-24)30-18(2)32/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)

InChI Key

IWLSUBWJKYNREQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03154993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.868

Distribution Coefficient, logD

4.867

Water Solubility, LogSw

-4.79

Polar Surface Area

78.172

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.81

8013-9471 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 8013-9471 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9471?
Check Price and Availability of 8013-9471, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-9471 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9471
  • 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 8013-9471 available by request