8013-9567 Screening compound: 3-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]phenyl 1-naphthoate

8013-9567 Screening compound: 3-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]phenyl 1-naphthoate
8013-9567 Screening compound: 3-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]phenyl 1-naphthoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9567
3-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxo-1-propenyl]phenyl 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

8013-9567

Molecular Formula

C27H17FN2O3 (C27 H17 FN2 O3)

Compound Name

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

IUPAC name

3-[(1E)-2-cyano-2-[(2-fluorophenyl)carbamoyl]eth-1-en-1-yl]phenyl naphthalene-1-carboxylate

SMILES

N#C/C(/C(Nc(cccc1)c1F)=O)=C\c1cc(OC(c2cccc3ccccc23)=O)ccc1

InChI

InChI=1S/C27H17FN2O3/c28-24-13-3-4-14-25(24)30-26(31)20(17-29)15-18-7-5-10-21(16-18)33-27(32)23-12-6-9-19-8-1-2-11-22(19)23/h1-16H,(H,30,31)

InChI Key

KIBIKTAUMKGMSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03158097

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.633

Distribution Coefficient, logD

5.545

Water Solubility, LogSw

-6.97

Polar Surface Area

59.794

Acid Dissociation Constant (pKa)

8.05

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8013-9567 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 8013-9567 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9567?
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What is the minimum amount of 8013-9567 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9567
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9567
  • 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 8013-9567 available by request