S545-0582 Screening compound: 1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]azepane

S545-0582 Screening compound: 1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]azepane
S545-0582 Screening compound: 1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S545-0582
1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]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

S545-0582

Molecular Formula

C21H22N4O2 (C21 H22 N4 O2)

Compound Name

1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]azepane

IUPAC name

1-(3-methylbenzoyl)-2-[3-(pyridin-3-yl)-124-oxadiazol-5-yl]azepane

SMILES

Cc1cccc(C(N(CCCCC2)C2c2nc(-c3cnccc3)no2)=O)c1

InChI

InChI=1S/C21H22N4O2/c1-15-7-5-8-16(13-15)21(26)25-12-4-2-3-10-18(25)20-23-19(24-27-20)17-9-6-11-22-14-17/h5-9,11,13-14,18H,2-4,10,12H2,1H3/t18-/m0/s1

InChI Key

KSASMPXZSBMGML-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30466648

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.43

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

3.855

Distribution Coefficient, logD

3.216

Water Solubility, LogSw

-3.58

Polar Surface Area

57.835

Acid Dissociation Constant (pKa)

26.95

Base Dissociation Constant (pKb)

7.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S545-0582 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S545-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S545-0582?
Check Price and Availability of S545-0582, 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 S545-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S545-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S545-0582
  • 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 S545-0582 available by request