8013-9434 Screening compound: 5-[(E)-2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]-2-methoxyphenyl 1-naphthoate

8013-9434 Screening compound: 5-[(E)-2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]-2-methoxyphenyl 1-naphthoate
8013-9434 Screening compound: 5-[(E)-2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]-2-methoxyphenyl 1-naphthoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9434
5-[(E)-2-cyano-3-oxo-3-(2-toluidino)-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

8013-9434

Molecular Formula

C29H22N2O4 (C29 H22 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

Cc(cccc1)c1NC(/C(/C#N)=C/c(cc1)cc(OC(c2cccc3ccccc23)=O)c1OC)=O

InChI

InChI=1S/C29H22N2O4/c1-19-8-3-6-13-25(19)31-28(32)22(18-30)16-20-14-15-26(34-2)27(17-20)35-29(33)24-12-7-10-21-9-4-5-11-23(21)24/h3-17H,1-2H3,(H,31,32)

InChI Key

BCBFKQOHWQEUMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03217483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.5

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

5.871

Distribution Coefficient, logD

5.869

Water Solubility, LogSw

-6.68

Polar Surface Area

67.511

Acid Dissociation Constant (pKa)

9.70

Base Dissociation Constant (pKb)

-4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.90

8013-9434 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 8013-9434 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9434?
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What is the minimum amount of 8013-9434 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9434
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9434
  • 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 8013-9434 available by request