5742-0480 Screening compound: 2-{[(4-methoxyphenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

5742-0480 Screening compound: 2-{[(4-methoxyphenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide
5742-0480 Screening compound: 2-{[(4-methoxyphenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0480
2-{[(4-methoxyphenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

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

5742-0480

Molecular Formula

C23H26N2O2S (C23 H26 N2 O2 S)

Compound Name

2-{[(4-methoxyphenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

IUPAC name

2-{[(4-methoxyphenyl)methyl]amino}-44-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

SMILES

CC(C)(C1)CC(NCc(cc2)ccc2OC)=C(C(Nc2ccccc2)=S)C1=O

InChI

InChI=1S/C23H26N2O2S/c1-23(2)13-19(24-15-16-9-11-18(27-3)12-10-16)21(20(26)14-23)22(28)25-17-7-5-4-6-8-17/h4-12,24H,13-15H2,1-3H3,(H,25,28)

InChI Key

ZKLMWGIWHXLPSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.274

Distribution Coefficient, logD

4.261

Water Solubility, LogSw

-4.41

Polar Surface Area

40.747

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

5742-0480 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 5742-0480 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0480?
Check Price and Availability of 5742-0480, 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 5742-0480 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0480
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0480
  • 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 5742-0480 available by request