8013-9477 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-ethoxyphenyl 1-naphthoate

8013-9477 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-ethoxyphenyl 1-naphthoate
8013-9477 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-ethoxyphenyl 1-naphthoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9477
4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-ethoxyphenyl 1-naphthoate

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

8013-9477

Molecular Formula

C30H20ClF3N2O4 (C30 H20 ClF3 N2 O4)

Compound Name

4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-ethoxyphenyl 1-naphthoate

IUPAC name

4-[(1E)-2-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-2-cyanoeth-1-en-1-yl]-2-ethoxyphenyl naphthalene-1-carboxylate

SMILES

CCOc(cc(/C=C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)\C#N)cc1)c1OC(c1cccc2ccccc12)=O

InChI

InChI=1S/C30H20ClF3N2O4/c1-2-39-27-15-18(10-13-26(27)40-29(38)23-9-5-7-19-6-3-4-8-22(19)23)14-20(17-35)28(37)36-25-16-21(30(32,33)34)11-12-24(25)31/h3-16H,2H2,1H3,(H,36,37)

InChI Key

NTMQCXDAPCHCTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155184

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.95

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.296

Distribution Coefficient, logD

5.534

Water Solubility, LogSw

-6.47

Polar Surface Area

67.091

Acid Dissociation Constant (pKa)

5.65

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

8013-9477 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

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:
  • Cardiovascular
  • Metabolic
  • 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 8013-9477 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9477?
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What is the minimum amount of 8013-9477 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9477
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9477
  • 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 8013-9477 available by request