S618-2016 Screening compound: 1-{[1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea

S618-2016 Screening compound: 1-{[1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea
S618-2016 Screening compound: 1-{[1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S618-2016
1-{[1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea

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

S618-2016

Molecular Formula

C17H25N5O3S (C17 H25 N5 O3 S)

Compound Name

1-{[1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea

IUPAC name

1-{[(3S4R)-1-(3-cyanobenzenesulfonyl)-3-(dimethylamino)piperidin-4-yl]methyl}-3-methylurea

SMILES

CNC(NC[C@H](CCN(C1)S(c2cc(C#N)ccc2)(=O)=O)[C@H]1N(C)C)=O

InChI

InChI=1S/C17H25N5O3S/c1-19-17(23)20-11-14-7-8-22(12-16(14)21(2)3)26(24,25)15-6-4-5-13(9-15)10-18/h4-6,9,14,16H,7-8,11-12H2,1-3H3,(H2,19,20,23)/t14-,16+/m1/s1

InChI Key

UZERQHOVZQJQFW-ZBFHGGJFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.144

Distribution Coefficient, logD

-0.086

Water Solubility, LogSw

-2.32

Polar Surface Area

86.219

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

7.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.94

S618-2016 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 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
  • Mimetics

References: we are preparing a list of scientific research reports with S618-2016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S618-2016?
Check Price and Availability of S618-2016, 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 S618-2016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S618-2016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S618-2016
  • 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 S618-2016 available by request