3969-0846 Screening compound: 3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3969-0846 Screening compound: 3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3969-0846 Screening compound: 3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3969-0846
3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)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

3969-0846

Molecular Formula

C33H30N2O8S (C33 H30 N2 O8 S)

Compound Name

3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

IUPAC name

3-[(4-{[(2Z)-6-(ethoxycarbonyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2H3H5H-[13]thiazolo[32-a]pyrimidin-2-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

SMILES

CCOC(C(C(c(cc1)ccc1OC)N1C2=O)=C(C)N=C1S/C2=C\c(cc1)cc(OC)c1OCc1cc(C(O)=O)ccc1)=O

InChI

InChI=1S/C33H30N2O8S/c1-5-42-32(39)28-19(2)34-33-35(29(28)22-10-12-24(40-3)13-11-22)30(36)27(44-33)17-20-9-14-25(26(16-20)41-4)43-18-21-7-6-8-23(15-21)31(37)38/h6-17,29H,5,18H2,1-4H3,(H,37,38)/t29-/m1/s1

InChI Key

QQINXELBGIEVQM-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02951654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

614.68

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.491

Distribution Coefficient, logD

2.594

Water Solubility, LogSw

-5.43

Polar Surface Area

96.644

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.20

3969-0846 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 3969-0846 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3969-0846?
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What is the minimum amount of 3969-0846 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3969-0846
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3969-0846
  • 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 3969-0846 available by request