S581-0960 Screening compound: N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide

S581-0960 Screening compound: N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide
S581-0960 Screening compound: N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S581-0960
N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide

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

S581-0960

Molecular Formula

C23H28N2O2 (C23 H28 N2 O2)

Compound Name

N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide

IUPAC name

N-benzyl-2-(1-benzyl-2-oxoazepan-3-yl)-N-methylacetamide

SMILES

CN(Cc1ccccc1)C(CC(CCCCN1Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C23H28N2O2/c1-24(17-19-10-4-2-5-11-19)22(26)16-21-14-8-9-15-25(23(21)27)18-20-12-6-3-7-13-20/h2-7,10-13,21H,8-9,14-18H2,1H3/t21-/m1/s1

InChI Key

SDOJWXDIKSGAFD-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD30466828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.707

Distribution Coefficient, logD

3.707

Water Solubility, LogSw

-3.81

Polar Surface Area

32.811

Acid Dissociation Constant (pKa)

21.48

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S581-0960 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S581-0960 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S581-0960?
Check Price and Availability of S581-0960, 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 S581-0960 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S581-0960
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S581-0960
  • 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 S581-0960 available by request