S561-0513 Screening compound: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane

S561-0513 Screening compound: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane
S561-0513 Screening compound: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S561-0513
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane

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

S561-0513

Molecular Formula

C20H20N4O2 (C20 H20 N4 O2)

Compound Name

2-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane

IUPAC name

2-(5-phenyl-134-oxadiazol-2-yl)-1-(pyridine-3-carbonyl)azepane

SMILES

O=C(c1cnccc1)N(CCCCC1)C1c1nnc(-c2ccccc2)o1

InChI

InChI=1S/C20H20N4O2/c25-20(16-10-7-12-21-14-16)24-13-6-2-5-11-17(24)19-23-22-18(26-19)15-8-3-1-4-9-15/h1,3-4,7-10,12,14,17H,2,5-6,11,13H2/t17-/m0/s1

InChI Key

JRLBSPIIXCGOJZ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD31989853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.756

Distribution Coefficient, logD

2.756

Water Solubility, LogSw

-2.58

Polar Surface Area

56.674

Acid Dissociation Constant (pKa)

26.86

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

S561-0513 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S561-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S561-0513?
Check Price and Availability of S561-0513, 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 S561-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S561-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S561-0513
  • 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 S561-0513 available by request