5609-0089 Screening compound: 4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid

5609-0089 Screening compound: 4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid
5609-0089 Screening compound: 4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5609-0089
4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid

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

5609-0089

Molecular Formula

C20H20N2O3S (C20 H20 N2 O3 S)

Compound Name

4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid

IUPAC name

4-({[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enamido]methanethioyl}amino)benzoic acid

SMILES

CC(C)c1ccc(/C=C/C(NC(Nc(cc2)ccc2C(O)=O)=S)=O)cc1

InChI

InChI=1S/C20H20N2O3S/c1-13(2)15-6-3-14(4-7-15)5-12-18(23)22-20(26)21-17-10-8-16(9-11-17)19(24)25/h3-13H,1-2H3,(H,24,25)(H2,21,22,23,26)

InChI Key

AEDNBNMEZWLFCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.113

Distribution Coefficient, logD

2.718

Water Solubility, LogSw

-4.85

Polar Surface Area

61.434

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

5609-0089 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5609-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5609-0089?
Check Price and Availability of 5609-0089, 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 5609-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5609-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5609-0089
  • 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 5609-0089 available by request