K291-0036 Screening compound: (2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]prop-2-enamide

K291-0036 Screening compound: (2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]prop-2-enamide
K291-0036 Screening compound: (2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K291-0036
(2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]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

K291-0036

Molecular Formula

C29H30ClN3O4S (C29 H30 ClN3 O4 S)

Compound Name

(2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]prop-2-enamide

IUPAC name

(2E)-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-N-[2-(34-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenyl)amino]prop-2-enamide

SMILES

CCOc(cccc1)c1N/C(/SCc(cc1)ccc1Cl)=C(\C(NCCc(cc1)cc(OC)c1OC)=O)/C#N

InChI

InChI=1S/C29H30ClN3O4S/c1-4-37-25-8-6-5-7-24(25)33-29(38-19-21-9-12-22(30)13-10-21)23(18-31)28(34)32-16-15-20-11-14-26(35-2)27(17-20)36-3/h5-14,17,33H,4,15-16,19H2,1-3H3,(H,32,34)

InChI Key

MILHBKSQTLCJFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02935356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.09

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.251

Distribution Coefficient, logD

5.095

Water Solubility, LogSw

-5.68

Polar Surface Area

73.014

Acid Dissociation Constant (pKa)

7.76

Base Dissociation Constant (pKb)

-3.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

K291-0036 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 K291-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K291-0036?
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What is the minimum amount of K291-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K291-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K291-0036
  • 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 K291-0036 available by request