D580-1033 Screening compound: 2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid

D580-1033 Screening compound: 2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
D580-1033 Screening compound: 2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-1033
2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-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

D580-1033

Molecular Formula

C21H23N5O5S2 (C21 H23 N5 O5 S2)

Compound Name

2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid

IUPAC name

2-{2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamido}benzoic acid

SMILES

Cc(cc1)ccc1N(Cc(n1C)nnc1SCC(Nc(cccc1)c1C(O)=O)=O)S(C)(=O)=O

InChI

InChI=1S/C21H23N5O5S2/c1-14-8-10-15(11-9-14)26(33(3,30)31)12-18-23-24-21(25(18)2)32-13-19(27)22-17-7-5-4-6-16(17)20(28)29/h4-11H,12-13H2,1-3H3,(H,22,27)(H,28,29)

InChI Key

FZAWMDUMBYSWQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833750

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.362

Distribution Coefficient, logD

-2.051

Water Solubility, LogSw

-3.01

Polar Surface Area

108.476

Acid Dissociation Constant (pKa)

2.99

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D580-1033 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with D580-1033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-1033?
Check Price and Availability of D580-1033, 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 D580-1033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-1033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-1033
  • 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 D580-1033 available by request