S581-1003 Screening compound: 1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-one

S581-1003 Screening compound: 1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-one
S581-1003 Screening compound: 1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S581-1003
1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-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

S581-1003

Molecular Formula

C19H26N2O2S (C19 H26 N2 O2 S)

Compound Name

1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-one

IUPAC name

1-benzyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]azepan-2-one

SMILES

O=C(CC(CCCCN1Cc2ccccc2)C1=O)N1CCSCC1

InChI

InChI=1S/C19H26N2O2S/c22-18(20-10-12-24-13-11-20)14-17-8-4-5-9-21(19(17)23)15-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2/t17-/m1/s1

InChI Key

RETBRFYNIWQYKV-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31986980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.062

Distribution Coefficient, logD

2.062

Water Solubility, LogSw

-2.44

Polar Surface Area

33.309

Acid Dissociation Constant (pKa)

21.48

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.90

S581-1003 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S581-1003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S581-1003?
Check Price and Availability of S581-1003, 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 S581-1003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S581-1003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S581-1003
  • 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 S581-1003 available by request