S618-3106 Screening compound: N-({(3S,4R)-3-(dimethylamino)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]hexahydro-4-pyridinyl}methyl)-N-methylacetamide

S618-3106 Screening compound: N-({(3S,4R)-3-(dimethylamino)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]hexahydro-4-pyridinyl}methyl)-N-methylacetamide
S618-3106 Screening compound: N-({(3S,4R)-3-(dimethylamino)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]hexahydro-4-pyridinyl}methyl)-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S618-3106
N-({(3S,4R)-3-(dimethylamino)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]hexahydro-4-pyridinyl}methyl)-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

S618-3106

Molecular Formula

C16H28N4O4S (C16 H28 N4 O4 S)

Compound Name

N-({(3S,4R)-3-(dimethylamino)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]hexahydro-4-pyridinyl}methyl)-N-methylacetamide

IUPAC name

N-{[(3S4R)-1-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]-3-(dimethylamino)piperidin-4-yl]methyl}-N-methylacetamide

SMILES

CC(N(C)C[C@H](CCN(C1)S(c2c(C)onc2C)(=O)=O)[C@H]1N(C)C)=O

InChI

InChI=1S/C16H28N4O4S/c1-11-16(12(2)24-17-11)25(22,23)20-8-7-14(9-19(6)13(3)21)15(10-20)18(4)5/h14-15H,7-10H2,1-6H3/t14-,15+/m1/s1

InChI Key

BJOSJYMVLLVGPZ-CABCVRRESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.245

Distribution Coefficient, logD

-0.404

Water Solubility, LogSw

-0.95

Polar Surface Area

72.722

Acid Dissociation Constant (pKa)

24.05

Base Dissociation Constant (pKb)

7.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

75.00

S618-3106 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
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 S618-3106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S618-3106?
Check Price and Availability of S618-3106, 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 S618-3106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S618-3106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S618-3106
  • 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 S618-3106 available by request