S545-0089 Screening compound: 3-(4-methoxyphenyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]propan-1-one

S545-0089 Screening compound: 3-(4-methoxyphenyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]propan-1-one
S545-0089 Screening compound: 3-(4-methoxyphenyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S545-0089
3-(4-methoxyphenyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]propan-1-one

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

S545-0089

Molecular Formula

C19H25N3O3 (C19 H25 N3 O3)

Compound Name

3-(4-methoxyphenyl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]propan-1-one

IUPAC name

3-(4-methoxyphenyl)-1-[2-(3-methyl-124-oxadiazol-5-yl)azepan-1-yl]propan-1-one

SMILES

Cc1noc(C(CCCCC2)N2C(CCc(cc2)ccc2OC)=O)n1

InChI

InChI=1S/C19H25N3O3/c1-14-20-19(25-21-14)17-6-4-3-5-13-22(17)18(23)12-9-15-7-10-16(24-2)11-8-15/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3/t17-/m0/s1

InChI Key

UUOGAHPKHCHZDL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD31987122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.356

Distribution Coefficient, logD

3.356

Water Solubility, LogSw

-3.38

Polar Surface Area

55.218

Acid Dissociation Constant (pKa)

23.24

Base Dissociation Constant (pKb)

-1.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.63

S545-0089 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S545-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S545-0089?
Check Price and Availability of S545-0089, 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 S545-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S545-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S545-0089
  • 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 S545-0089 available by request