4772-0601 Screening compound: 4-{[(E)-2-[3-(cyclohexylamino)-3-oxopropyl]-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate

4772-0601 Screening compound: 4-{[(E)-2-[3-(cyclohexylamino)-3-oxopropyl]-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate
4772-0601 Screening compound: 4-{[(E)-2-[3-(cyclohexylamino)-3-oxopropyl]-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4772-0601
4-{[(E)-2-[3-(cyclohexylamino)-3-oxopropyl]-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate

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

4772-0601

Molecular Formula

C26H30N4O6S (C26 H30 N4 O6 S)

Compound Name

4-{[(E)-2-[3-(cyclohexylamino)-3-oxopropyl]-2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate

IUPAC name

4-[(E)-{2-[2-(cyclohexylcarbamoyl)ethyl]-2-(11-dioxo-1lambda62-benzothiazol-3-yl)hydrazin-1-ylidene}methyl]-2-methoxyphenyl acetate

SMILES

CC(Oc(ccc(/C=N/N(CCC(NC1CCCCC1)=O)C(c1c2cccc1)=NS2(=O)=O)c1)c1OC)=O

InChI

InChI=1S/C26H30N4O6S/c1-18(31)36-22-13-12-19(16-23(22)35-2)17-27-30(15-14-25(32)28-20-8-4-3-5-9-20)26-21-10-6-7-11-24(21)37(33,34)29-26/h6-7,10-13,16-17,20H,3-5,8-9,14-15H2,1-2H3,(H,28,32)

InChI Key

DTXUZUBDIMDKBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.755

Distribution Coefficient, logD

2.755

Water Solubility, LogSw

-3.57

Polar Surface Area

103.567

Acid Dissociation Constant (pKa)

15.41

Base Dissociation Constant (pKb)

1.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

4772-0601 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 4772-0601 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4772-0601?
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What is the minimum amount of 4772-0601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4772-0601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4772-0601
  • 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 4772-0601 available by request