3970-2165 Screening compound: 4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid

3970-2165 Screening compound: 4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid
3970-2165 Screening compound: 4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-2165
4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)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

3970-2165

Molecular Formula

C31H30N2O7 (C31 H30 N2 O7)

Compound Name

4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid

IUPAC name

4-[(4-{[(5Z)-1-(4-tert-butylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid

SMILES

CCOc(cc(/C=C(/C(NC(N1c2ccc(C(C)(C)C)cc2)=O)=O)\C1=O)cc1)c1OCc(cc1)ccc1C(O)=O

InChI

InChI=1S/C31H30N2O7/c1-5-39-26-17-20(8-15-25(26)40-18-19-6-9-21(10-7-19)29(36)37)16-24-27(34)32-30(38)33(28(24)35)23-13-11-22(12-14-23)31(2,3)4/h6-17H,5,18H2,1-4H3,(H,36,37)(H,32,34,38)

InChI Key

SFQFWEVQLUQWCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02379791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.317

Distribution Coefficient, logD

2.346

Water Solubility, LogSw

-5.26

Polar Surface Area

96.323

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-6.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.60

3970-2165 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 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:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3970-2165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-2165?
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What is the minimum amount of 3970-2165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-2165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-2165
  • 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 3970-2165 available by request