S639-0831 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-3-yl}benzamide

S639-0831 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-3-yl}benzamide
S639-0831 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-3-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0831
4-cyano-N-{4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-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

S639-0831

Molecular Formula

C21H25N5O (C21 H25 N5 O)

Compound Name

4-cyano-N-{4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-3-yl}benzamide

IUPAC name

4-cyano-N-[(3S4R)-4-[(dimethylamino)methyl]-1-[(pyridin-3-yl)methyl]pyrrolidin-3-yl]benzamide

SMILES

CN(C)C[C@@H](CN(Cc1cnccc1)C1)[C@H]1NC(c(cc1)ccc1C#N)=O

InChI

InChI=1S/C21H25N5O/c1-25(2)13-19-14-26(12-17-4-3-9-23-11-17)15-20(19)24-21(27)18-7-5-16(10-22)6-8-18/h3-9,11,19-20H,12-15H2,1-2H3,(H,24,27)/t19-,20-/m0/s1

InChI Key

IXFVZHYOIZBPQZ-PMACEKPBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.691

Distribution Coefficient, logD

-1.376

Water Solubility, LogSw

-1.13

Polar Surface Area

59.002

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

S639-0831 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S639-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0831?
Check Price and Availability of S639-0831, 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 S639-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0831
  • 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 S639-0831 available by request