S550-0061 Screening compound: 2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)benzamide

S550-0061 Screening compound: 2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)benzamide
S550-0061 Screening compound: 2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S550-0061
2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)benzamide

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

S550-0061

Molecular Formula

C19H16ClFN6O2 (C19 H16 ClFN6 O2)

Compound Name

2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)benzamide

IUPAC name

2-chloro-4-fluoro-N-({8-[3-(propan-2-yl)-124-oxadiazol-5-yl]-[124]triazolo[43-a]pyridin-3-yl}methyl)benzamide

SMILES

CC(C)c1noc(-c2cccn3c2nnc3CNC(c(ccc(F)c2)c2Cl)=O)n1

InChI

InChI=1S/C19H16ClFN6O2/c1-10(2)16-23-19(29-26-16)13-4-3-7-27-15(24-25-17(13)27)9-22-18(28)12-6-5-11(21)8-14(12)20/h3-8,10H,9H2,1-2H3,(H,22,28)

InChI Key

MLQDVOPMZSBTAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29009110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.133

Distribution Coefficient, logD

3.130

Water Solubility, LogSw

-3.73

Polar Surface Area

79.462

Acid Dissociation Constant (pKa)

9.55

Base Dissociation Constant (pKb)

-5.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

S550-0061 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S550-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S550-0061?
Check Price and Availability of S550-0061, 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 S550-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S550-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S550-0061
  • 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 S550-0061 available by request