K291-0067 Screening compound: N-benzyl-3,3-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-2-enamide

K291-0067 Screening compound: N-benzyl-3,3-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-2-enamide
K291-0067 Screening compound: N-benzyl-3,3-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K291-0067
N-benzyl-3,3-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-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

K291-0067

Molecular Formula

C33H38N2OS2 (C33 H38 N2 OS2)

Compound Name

N-benzyl-3,3-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-2-enamide

IUPAC name

N-benzyl-33-bis({[(4-tert-butylphenyl)methyl]sulfanyl})-2-cyanoprop-2-enamide

SMILES

CC(C)(C)c1ccc(CSC(SCc2ccc(C(C)(C)C)cc2)=C(C(NCc2ccccc2)=O)C#N)cc1

InChI

InChI=1S/C33H38N2OS2/c1-32(2,3)27-16-12-25(13-17-27)22-37-31(38-23-26-14-18-28(19-15-26)33(4,5)6)29(20-34)30(36)35-21-24-10-8-7-9-11-24/h7-19H,21-23H2,1-6H3,(H,35,36)

InChI Key

DYUAINNNUCDLHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02935375

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.81

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.760

Distribution Coefficient, logD

8.755

Water Solubility, LogSw

-5.85

Polar Surface Area

41.436

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

-2.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K291-0067 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K291-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K291-0067?
Check Price and Availability of K291-0067, 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 K291-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K291-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K291-0067
  • 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 K291-0067 available by request