D058-0124 Screening compound: 3-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid

D058-0124 Screening compound: 3-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid
D058-0124 Screening compound: 3-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0124
3-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid

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

D058-0124

Molecular Formula

C21H19N3O4S (C21 H19 N3 O4 S)

Compound Name

3-{2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid

IUPAC name

3-{2-[(5-benzyl-4-methyl-6-oxo-16-dihydropyrimidin-2-yl)sulfanyl]acetamido}benzoic acid

SMILES

CC(N=C(N1)SCC(Nc2cc(C(O)=O)ccc2)=O)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C21H19N3O4S/c1-13-17(10-14-6-3-2-4-7-14)19(26)24-21(22-13)29-12-18(25)23-16-9-5-8-15(11-16)20(27)28/h2-9,11H,10,12H2,1H3,(H,23,25)(H,27,28)(H,22,24,26)

InChI Key

XNDDBAUJWSTSLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.250

Distribution Coefficient, logD

0.365

Water Solubility, LogSw

-3.50

Polar Surface Area

85.438

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

D058-0124 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D058-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0124?
Check Price and Availability of D058-0124, 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 D058-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0124
  • 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 D058-0124 available by request