S690-1977 Screening compound: 1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}azepane

S690-1977 Screening compound: 1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}azepane
S690-1977 Screening compound: 1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S690-1977
1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}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

S690-1977

Molecular Formula

C20H30N2O3S (C20 H30 N2 O3 S)

Compound Name

1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}azepane

IUPAC name

1-{4-[(1-methanesulfonylpiperidin-4-yl)methyl]benzoyl}azepane

SMILES

CS(N1CCC(Cc(cc2)ccc2C(N2CCCCCC2)=O)CC1)(=O)=O

InChI

InChI=1S/C20H30N2O3S/c1-26(24,25)22-14-10-18(11-15-22)16-17-6-8-19(9-7-17)20(23)21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3

InChI Key

IFWYFCUSKHXBIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31983039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.125

Distribution Coefficient, logD

3.125

Water Solubility, LogSw

-3.24

Polar Surface Area

48.421

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

65.00

S690-1977 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S690-1977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S690-1977?
Check Price and Availability of S690-1977, 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 S690-1977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S690-1977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S690-1977
  • 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 S690-1977 available by request