4096-1123 Screening compound: 3-[(2-chloro-6-methoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenoxy)methyl]benzoic acid

4096-1123 Screening compound: 3-[(2-chloro-6-methoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenoxy)methyl]benzoic acid
4096-1123 Screening compound: 3-[(2-chloro-6-methoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4096-1123
3-[(2-chloro-6-methoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenoxy)methyl]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

4096-1123

Molecular Formula

C25H17ClN2O5S (C25 H17 ClN2 O5 S)

Compound Name

3-[(2-chloro-6-methoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenoxy)methyl]benzoic acid

IUPAC name

3-[(2-chloro-6-methoxy-4-{[(4Z)-3-oxo-5-thia-27-diazatricyclo[6.4.0.0^{26}]dodeca-1(12)6810-tetraen-4-ylidene]methyl}phenoxy)methyl]benzoic acid

SMILES

COc1cc(/C=C2\Sc3nc(cccc4)c4n3C2=O)cc(Cl)c1OCc1cc(C(O)=O)ccc1

InChI

InChI=1S/C25H17ClN2O5S/c1-32-20-11-15(10-17(26)22(20)33-13-14-5-4-6-16(9-14)24(30)31)12-21-23(29)28-19-8-3-2-7-18(19)27-25(28)34-21/h2-12H,13H2,1H3,(H,30,31)

InChI Key

ARGGFLYGOMIFDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03068045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.658

Distribution Coefficient, logD

2.760

Water Solubility, LogSw

-5.58

Polar Surface Area

67.892

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

4096-1123 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 4096-1123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4096-1123?
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What is the minimum amount of 4096-1123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4096-1123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4096-1123
  • 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 4096-1123 available by request