S995-0992 Screening compound: 2-methyl-1-{4-[4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one

S995-0992 Screening compound: 2-methyl-1-{4-[4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one
S995-0992 Screening compound: 2-methyl-1-{4-[4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S995-0992
2-methyl-1-{4-[4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one

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

S995-0992

Molecular Formula

C27H35N3O3 (C27 H35 N3 O3)

Compound Name

2-methyl-1-{4-[4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one

IUPAC name

2-methyl-1-{4-[(3S4S)-4-(phenoxymethyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]piperidin-1-yl}propan-1-one

SMILES

CC(C)C(N(CC1)CCC1[C@@H](C1)[C@@H](COc2ccccc2)CN1C(Cc1cnccc1)=O)=O

InChI

InChI=1S/C27H35N3O3/c1-20(2)27(32)29-13-10-22(11-14-29)25-18-30(26(31)15-21-7-6-12-28-16-21)17-23(25)19-33-24-8-4-3-5-9-24/h3-9,12,16,20,22-23,25H,10-11,13-15,17-19H2,1-2H3/t23-,25-/m1/s1

InChI Key

PFMVHBZEYYFRIN-ILBGXUMGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.423

Distribution Coefficient, logD

3.414

Water Solubility, LogSw

-3.24

Polar Surface Area

49.986

Acid Dissociation Constant (pKa)

15.34

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

51.85

S995-0992 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S995-0992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S995-0992?
Check Price and Availability of S995-0992, 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 S995-0992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S995-0992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S995-0992
  • 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 S995-0992 available by request