4545-1533 Screening compound: methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

4545-1533 Screening compound: methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate
4545-1533 Screening compound: methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4545-1533
methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

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

4545-1533

Molecular Formula

C23H15ClF3N3O6S (C23 H15 ClF3 N3 O6 S)

Compound Name

methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

IUPAC name

methyl 2-chloro-5-(5-{[(4Z)-5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-45-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

SMILES

COC(c(cc(cc1)-c2ccc(/C=C(/C(C(F)(F)F)=NN3c(cc4)ccc4S(N)(=O)=O)\C3=O)o2)c1Cl)=O

InChI

InChI=1S/C23H15ClF3N3O6S/c1-35-22(32)16-10-12(2-8-18(16)24)19-9-5-14(36-19)11-17-20(23(25,26)27)29-30(21(17)31)13-3-6-15(7-4-13)37(28,33)34/h2-11H,1H3,(H2,28,33,34)

InChI Key

DZVHSKPKCCQXPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03182073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

553.9

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.141

Distribution Coefficient, logD

4.140

Water Solubility, LogSw

-4.62

Polar Surface Area

105.760

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4545-1533 in Drug Discovery

Included in Screening Libraries

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:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4545-1533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4545-1533?
Check Price and Availability of 4545-1533, 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 4545-1533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4545-1533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4545-1533
  • 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 4545-1533 available by request