4561-0694 Screening compound: 4-methylphenyl 3-({4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl}carbamoyl)propanoate

4561-0694 Screening compound: 4-methylphenyl 3-({4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl}carbamoyl)propanoate
4561-0694 Screening compound: 4-methylphenyl 3-({4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl}carbamoyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4561-0694
4-methylphenyl 3-({4-[(2,4,6-trimethylphenyl)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

4561-0694

Molecular Formula

C26H28N2O5S (C26 H28 N2 O5 S)

Compound Name

4-methylphenyl 3-({4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl}carbamoyl)propanoate

IUPAC name

4-methylphenyl 3-({4-[(246-trimethylphenyl)sulfamoyl]phenyl}carbamoyl)propanoate

SMILES

Cc(cc1)ccc1OC(CCC(Nc(cc1)ccc1S(Nc1c(C)cc(C)cc1C)(=O)=O)=O)=O

InChI

InChI=1S/C26H28N2O5S/c1-17-5-9-22(10-6-17)33-25(30)14-13-24(29)27-21-7-11-23(12-8-21)34(31,32)28-26-19(3)15-18(2)16-20(26)4/h5-12,15-16,28H,13-14H2,1-4H3,(H,27,29)

InChI Key

WJASKWMJMODOBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02825073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.639

Distribution Coefficient, logD

4.630

Water Solubility, LogSw

-4.38

Polar Surface Area

82.425

Acid Dissociation Constant (pKa)

9.08

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4561-0694 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4561-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4561-0694?
Check Price and Availability of 4561-0694, 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 4561-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4561-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4561-0694
  • 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 4561-0694 available by request