K291-0013 Screening compound: (2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide

K291-0013 Screening compound: (2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide
K291-0013 Screening compound: (2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K291-0013
(2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide

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

K291-0013

Molecular Formula

C27H27N3O2S (C27 H27 N3 O2 S)

Compound Name

(2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide

IUPAC name

(2E)-N-benzyl-2-cyano-3-[(2-ethoxyphenyl)amino]-3-{[(2-methylphenyl)methyl]sulfanyl}prop-2-enamide

SMILES

CCOc(cccc1)c1N/C(/SCc1c(C)cccc1)=C(\C(NCc1ccccc1)=O)/C#N

InChI

InChI=1S/C27H27N3O2S/c1-3-32-25-16-10-9-15-24(25)30-27(33-19-22-14-8-7-11-20(22)2)23(17-28)26(31)29-18-21-12-5-4-6-13-21/h4-16,30H,3,18-19H2,1-2H3,(H,29,31)

InChI Key

NCYKTZABXQILSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02935339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.284

Distribution Coefficient, logD

6.190

Water Solubility, LogSw

-5.49

Polar Surface Area

57.912

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

3.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

K291-0013 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with K291-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K291-0013?
Check Price and Availability of K291-0013, 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 K291-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K291-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K291-0013
  • 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 K291-0013 available by request