8013-9569 Screening compound: 5-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]-2-methoxyphenyl 1-naphthoate

8013-9569 Screening compound: 5-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]-2-methoxyphenyl 1-naphthoate
8013-9569 Screening compound: 5-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]-2-methoxyphenyl 1-naphthoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9569
5-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]-2-methoxyphenyl 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

8013-9569

Molecular Formula

C28H19FN2O4 (C28 H19 FN2 O4)

Compound Name

5-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]-2-methoxyphenyl 1-naphthoate

IUPAC name

5-[(1E)-2-cyano-2-[(2-fluorophenyl)carbamoyl]eth-1-en-1-yl]-2-methoxyphenyl naphthalene-1-carboxylate

SMILES

COc(ccc(/C=C(/C(Nc(cccc1)c1F)=O)\C#N)c1)c1OC(c1cccc2ccccc12)=O

InChI

InChI=1S/C28H19FN2O4/c1-34-25-14-13-18(15-20(17-30)27(32)31-24-12-5-4-11-23(24)29)16-26(25)35-28(33)22-10-6-8-19-7-2-3-9-21(19)22/h2-16H,1H3,(H,31,32)

InChI Key

VHFAJFFKPPDMLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03158042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.856

Distribution Coefficient, logD

5.769

Water Solubility, LogSw

-6.75

Polar Surface Area

67.511

Acid Dissociation Constant (pKa)

8.05

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.57

8013-9569 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8013-9569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9569?
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What is the minimum amount of 8013-9569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9569
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9569
  • 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 8013-9569 available by request