S561-0094 Screening compound: 3-(1H-indol-3-yl)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-azepanyl]-1-propanone

S561-0094 Screening compound: 3-(1H-indol-3-yl)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-azepanyl]-1-propanone
S561-0094 Screening compound: 3-(1H-indol-3-yl)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-azepanyl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S561-0094
3-(1H-indol-3-yl)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-azepanyl]-1-propanone

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

S561-0094

Molecular Formula

C20H24N4O2 (C20 H24 N4 O2)

Compound Name

3-(1H-indol-3-yl)-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-azepanyl]-1-propanone

IUPAC name

n/a

SMILES

Cc1nnc(C(CCCCC2)N2C(CCc2c[nH]c3c2cccc3)=O)o1

InChI

InChI=1S/C20H24N4O2/c1-14-22-23-20(26-14)18-9-3-2-6-12-24(18)19(25)11-10-15-13-21-17-8-5-4-7-16(15)17/h4-5,7-8,13,18,21H,2-3,6,9-12H2,1H3/t18-/m0/s1

InChI Key

IIOCVEDCFMJDKO-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30460258

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.972

Distribution Coefficient, logD

2.972

Water Solubility, LogSw

-3.05

Polar Surface Area

55.999

Acid Dissociation Constant (pKa)

17.92

Base Dissociation Constant (pKb)

-1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

S561-0094 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S561-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S561-0094?
Check Price and Availability of S561-0094, 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 S561-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S561-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S561-0094
  • 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 S561-0094 available by request