D580-0523 Screening compound: 2-{2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid

D580-0523 Screening compound: 2-{2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
D580-0523 Screening compound: 2-{2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0523
2-{2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-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

D580-0523

Molecular Formula

C20H20FN5O5S2 (C20 H20 FN5 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(Nc(cccc2)c2C(O)=O)=O)nnc1CN(c(cc1)ccc1F)S(C)(=O)=O

InChI

InChI=1S/C20H20FN5O5S2/c1-25-17(11-26(33(2,30)31)14-9-7-13(21)8-10-14)23-24-20(25)32-12-18(27)22-16-6-4-3-5-15(16)19(28)29/h3-10H,11-12H2,1-2H3,(H,22,27)(H,28,29)

InChI Key

XESJFXZXISUSLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.54

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

1.967

Distribution Coefficient, logD

-2.445

Water Solubility, LogSw

-2.89

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

20.00

D580-0523 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 D580-0523 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0523?
Check Price and Availability of D580-0523, 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 D580-0523 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0523
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0523
  • 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 D580-0523 available by request