S617-0911 Screening compound: N-[4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl]benzamide

S617-0911 Screening compound: N-[4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl]benzamide
S617-0911 Screening compound: N-[4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S617-0911
N-[4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}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

S617-0911

Molecular Formula

C21H23F3N2O3 (C21 H23 F3 N2 O3)

Compound Name

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

IUPAC name

N-[(3S4S)-4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl]benzamide

SMILES

OC[C@H](CCN(Cc1cccc(OC(F)(F)F)c1)C1)[C@H]1NC(c1ccccc1)=O

InChI

InChI=1S/C21H23F3N2O3/c22-21(23,24)29-18-8-4-5-15(11-18)12-26-10-9-17(14-27)19(13-26)25-20(28)16-6-2-1-3-7-16/h1-8,11,17,19,27H,9-10,12-14H2,(H,25,28)/t17-,19+/m1/s1

InChI Key

BNJYVFCKCYXNSU-MJGOQNOKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.42

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

3.272

Distribution Coefficient, logD

2.341

Water Solubility, LogSw

-3.63

Polar Surface Area

51.293

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

S617-0911 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

KRAS-Targeted Library (16000 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S617-0911 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S617-0911?
Check Price and Availability of S617-0911, 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 S617-0911 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S617-0911
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S617-0911
  • 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 S617-0911 available by request