S623-1349 Screening compound: N-{1-[(2-fluorobenzyl)sulfonyl]-3-azetanyl}-N-isobutyl-N-(1-methyl-4-piperidyl)amine

S623-1349 Screening compound: N-{1-[(2-fluorobenzyl)sulfonyl]-3-azetanyl}-N-isobutyl-N-(1-methyl-4-piperidyl)amine
S623-1349 Screening compound: N-{1-[(2-fluorobenzyl)sulfonyl]-3-azetanyl}-N-isobutyl-N-(1-methyl-4-piperidyl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S623-1349
N-{1-[(2-fluorobenzyl)sulfonyl]-3-azetanyl}-N-isobutyl-N-(1-methyl-4-piperidyl)amine

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

S623-1349

Molecular Formula

C20H32FN3O2S (C20 H32 FN3 O2 S)

Compound Name

N-{1-[(2-fluorobenzyl)sulfonyl]-3-azetanyl}-N-isobutyl-N-(1-methyl-4-piperidyl)amine

IUPAC name

N-{1-[(2-fluorophenyl)methanesulfonyl]azetidin-3-yl}-1-methyl-N-(2-methylpropyl)piperidin-4-amine

SMILES

CC(C)CN(C(C1)CN1S(Cc(cccc1)c1F)(=O)=O)C1CCN(C)CC1

InChI

InChI=1S/C20H32FN3O2S/c1-16(2)12-24(18-8-10-22(3)11-9-18)19-13-23(14-19)27(25,26)15-17-6-4-5-7-20(17)21/h4-7,16,18-19H,8-15H2,1-3H3

InChI Key

UVABXDFOKIZCRK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.942

Distribution Coefficient, logD

1.282

Water Solubility, LogSw

-3.27

Polar Surface Area

37.419

Acid Dissociation Constant (pKa)

20.30

Base Dissociation Constant (pKb)

9.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

70.00

S623-1349 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S623-1349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S623-1349?
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What is the minimum amount of S623-1349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S623-1349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S623-1349
  • 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 S623-1349 available by request