4588-0028 Screening compound: 2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

4588-0028 Screening compound: 2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
4588-0028 Screening compound: 2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4588-0028
2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]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

4588-0028

Molecular Formula

C23H19ClN2O5 (C23 H19 ClN2 O5)

Compound Name

2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

2-chloro-5-[(4E)-4-{[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CCOc(cc(/C=C(\C(C)=NN1c(cc2)cc(C(O)=O)c2Cl)/C1=O)cc1)c1OCC#C

InChI

InChI=1S/C23H19ClN2O5/c1-4-10-31-20-9-6-15(12-21(20)30-5-2)11-17-14(3)25-26(22(17)27)16-7-8-19(24)18(13-16)23(28)29/h1,6-9,11-13H,5,10H2,2-3H3,(H,28,29)

InChI Key

LBQFXFJLAXNXNX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02909141

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.87

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.721

Distribution Coefficient, logD

-0.082

Water Solubility, LogSw

-3.93

Polar Surface Area

68.710

Acid Dissociation Constant (pKa)

3.60

Base Dissociation Constant (pKb)

0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

4588-0028 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4588-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4588-0028?
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What is the minimum amount of 4588-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4588-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4588-0028
  • 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 4588-0028 available by request