S823-0853 Screening compound: N-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

S823-0853 Screening compound: N-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
S823-0853 Screening compound: N-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-0853
N-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

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

S823-0853

Molecular Formula

C22H26N2O2 (C22 H26 N2 O2)

Compound Name

N-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

IUPAC name

N-[(3S4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

SMILES

OC[C@@H](CN(Cc1ccccc1)C1)[C@H]1NC(C1(CC1)c1ccccc1)=O

InChI

InChI=1S/C22H26N2O2/c25-16-18-14-24(13-17-7-3-1-4-8-17)15-20(18)23-21(26)22(11-12-22)19-9-5-2-6-10-19/h1-10,18,20,25H,11-16H2,(H,23,26)/t18-,20+/m1/s1

InChI Key

BFZKEQUQJCGMJX-QUCCMNQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.243

Distribution Coefficient, logD

-0.166

Water Solubility, LogSw

-2.41

Polar Surface Area

45.907

Acid Dissociation Constant (pKa)

14.81

Base Dissociation Constant (pKb)

9.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S823-0853 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S823-0853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-0853?
Check Price and Availability of S823-0853, 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 S823-0853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-0853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-0853
  • 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 S823-0853 available by request