4588-0229 Screening compound: 4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

4588-0229 Screening compound: 4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide
4588-0229 Screening compound: 4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4588-0229
4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

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

4588-0229

Molecular Formula

C21H19N3O5S (C21 H19 N3 O5 S)

Compound Name

4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

IUPAC name

4-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

SMILES

CC(/C(/C1=O)=C\c(cc2)cc(OC)c2OCC#C)=NN1c(cc1)ccc1S(N)(=O)=O

InChI

InChI=1S/C21H19N3O5S/c1-4-11-29-19-10-5-15(13-20(19)28-3)12-18-14(2)23-24(21(18)25)16-6-8-17(9-7-16)30(22,26)27/h1,5-10,12-13H,11H2,2-3H3,(H2,22,26,27)

InChI Key

SQTYMEXLHWQARM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02913704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.752

Distribution Coefficient, logD

1.751

Water Solubility, LogSw

-2.55

Polar Surface Area

91.325

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-8.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4588-0229 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4588-0229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4588-0229?
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What is the minimum amount of 4588-0229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4588-0229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4588-0229
  • 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 4588-0229 available by request