4458-0727 Screening compound: 4-methylphenyl 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate

4458-0727 Screening compound: 4-methylphenyl 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate
4458-0727 Screening compound: 4-methylphenyl 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4458-0727
4-methylphenyl 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate

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

4458-0727

Molecular Formula

C20H19N3O5S2 (C20 H19 N3 O5 S2)

Compound Name

4-methylphenyl 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate

IUPAC name

4-methylphenyl 3-({4-[(13-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate

SMILES

Cc(cc1)ccc1OC(CCC(Nc(cc1)ccc1S(Nc1nccs1)(=O)=O)=O)=O

InChI

InChI=1S/C20H19N3O5S2/c1-14-2-6-16(7-3-14)28-19(25)11-10-18(24)22-15-4-8-17(9-5-15)30(26,27)23-20-21-12-13-29-20/h2-9,12-13H,10-11H2,1H3,(H,21,23)(H,22,24)

InChI Key

AFTOIGJQPIAEOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02813847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.951

Distribution Coefficient, logD

2.541

Water Solubility, LogSw

-3.67

Polar Surface Area

94.299

Acid Dissociation Constant (pKa)

7.20

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

4458-0727 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Nervous system
Targets:
  • Proteases
  • Ion Channels

References: we are preparing a list of scientific research reports with 4458-0727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4458-0727?
Check Price and Availability of 4458-0727, 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 4458-0727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4458-0727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4458-0727
  • 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 4458-0727 available by request