4995-0176 Screening compound: 4-[(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

4995-0176 Screening compound: 4-[(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide
4995-0176 Screening compound: 4-[(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4995-0176
4-[(4E)-4-[(3,4-dihydroxyphenyl)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

4995-0176

Molecular Formula

C17H15N3O5S (C17 H15 N3 O5 S)

Compound Name

4-[(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

IUPAC name

4-[(4E)-4-[(34-dihydroxyphenyl)methylidene]-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonamide

SMILES

CC(/C(/C1=O)=C\c(cc2)cc(O)c2O)=NN1c(cc1)ccc1S(N)(=O)=O

InChI

InChI=1S/C17H15N3O5S/c1-10-14(8-11-2-7-15(21)16(22)9-11)17(23)20(19-10)12-3-5-13(6-4-12)26(18,24)25/h2-9,21-22H,1H3,(H2,18,24,25)

InChI Key

QMSSYFVSCWGBQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03216960

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.837

Distribution Coefficient, logD

0.832

Water Solubility, LogSw

-1.87

Polar Surface Area

109.286

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

-8.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

4995-0176 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
  • 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 4995-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4995-0176?
Check Price and Availability of 4995-0176, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4995-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4995-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4995-0176
  • 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 4995-0176 available by request