S617-0896 Screening compound: N-{1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl}benzamide

S617-0896 Screening compound: N-{1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl}benzamide
S617-0896 Screening compound: N-{1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S617-0896
N-{1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl}benzamide

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

S617-0896

Molecular Formula

C22H28N2O3 (C22 H28 N2 O3)

Compound Name

N-{1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl}benzamide

IUPAC name

N-[(3S4S)-1-[(2-ethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide

SMILES

CCOc1c(CN(CC[C@H]2CO)C[C@@H]2NC(c2ccccc2)=O)cccc1

InChI

InChI=1S/C22H28N2O3/c1-2-27-21-11-7-6-10-18(21)14-24-13-12-19(16-25)20(15-24)23-22(26)17-8-4-3-5-9-17/h3-11,19-20,25H,2,12-16H2,1H3,(H,23,26)/t19-,20-/m0/s1

InChI Key

AQZPSCXZCTYCIX-PMACEKPBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.587

Distribution Coefficient, logD

2.192

Water Solubility, LogSw

-2.74

Polar Surface Area

52.566

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

7.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S617-0896 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 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

Therapeutical areas:
  • Nervous system
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 S617-0896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S617-0896?
Check Price and Availability of S617-0896, 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 S617-0896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S617-0896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S617-0896
  • 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 S617-0896 available by request