3172-0781 Screening compound: 3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

3172-0781 Screening compound: 3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
3172-0781 Screening compound: 3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0781
3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]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

3172-0781

Molecular Formula

C26H22N2O5 (C26 H22 N2 O5)

Compound Name

3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

3-[(4Z)-4-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C/c(cc2)cc(OC)c2OCc2ccccc2)=NN1c1cc(C(O)=O)ccc1

InChI

InChI=1S/C26H22N2O5/c1-17-22(25(29)28(27-17)21-10-6-9-20(15-21)26(30)31)13-19-11-12-23(24(14-19)32-2)33-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,30,31)

InChI Key

VSOSJUHDGNATRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02086435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.669

Distribution Coefficient, logD

1.783

Water Solubility, LogSw

-4.71

Polar Surface Area

68.940

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-8.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

3172-0781 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Human Proteases Annotated Library (2868 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3172-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0781?
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What is the minimum amount of 3172-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0781
  • 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 3172-0781 available by request