S831-3547 Screening compound: 3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-1-carboxamide

S831-3547 Screening compound: 3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-1-carboxamide
S831-3547 Screening compound: 3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-3547
3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-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

S831-3547

Molecular Formula

C20H25N3O2 (C20 H25 N3 O2)

Compound Name

3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-1-carboxamide

IUPAC name

(3S4S)-3-(methoxymethyl)-N-[(4-methylphenyl)methyl]-4-(pyridin-2-yl)pyrrolidine-1-carboxamide

SMILES

Cc1ccc(CNC(N(C[C@@H]2COC)C[C@@H]2c2ncccc2)=O)cc1

InChI

InChI=1S/C20H25N3O2/c1-15-6-8-16(9-7-15)11-22-20(24)23-12-17(14-25-2)18(13-23)19-5-3-4-10-21-19/h3-10,17-18H,11-14H2,1-2H3,(H,22,24)/t17-,18+/m0/s1

InChI Key

ZMVJFONCGVAYHK-ZWKOTPCHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.302

Distribution Coefficient, logD

2.302

Water Solubility, LogSw

-2.91

Polar Surface Area

44.463

Acid Dissociation Constant (pKa)

14.23

Base Dissociation Constant (pKb)

4.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

S831-3547 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S831-3547 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-3547?
Check Price and Availability of S831-3547, 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 S831-3547 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-3547
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-3547
  • 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 S831-3547 available by request