S639-3869 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}benzene-1-sulfonamide

S639-3869 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}benzene-1-sulfonamide
S639-3869 Screening compound: 4-cyano-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-3869
4-cyano-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}benzene-1-sulfonamide

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

S639-3869

Molecular Formula

C18H22N6O2S (C18 H22 N6 O2 S)

Compound Name

4-cyano-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl}benzene-1-sulfonamide

IUPAC name

4-cyano-N-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]benzene-1-sulfonamide

SMILES

CN(C)C[C@@H](CN(C1)c2ncccn2)[C@H]1NS(c(cc1)ccc1C#N)(=O)=O

InChI

InChI=1S/C18H22N6O2S/c1-23(2)11-15-12-24(18-20-8-3-9-21-18)13-17(15)22-27(25,26)16-6-4-14(10-19)5-7-16/h3-9,15,17,22H,11-13H2,1-2H3/t15-,17-/m0/s1

InChI Key

UYMQJGANVHZAQK-RDJZCZTQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.521

Distribution Coefficient, logD

-0.357

Water Solubility, LogSw

-2.64

Polar Surface Area

85.125

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

9.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.90

S639-3869 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S639-3869 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-3869?
Check Price and Availability of S639-3869, 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 S639-3869 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-3869
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-3869
  • 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 S639-3869 available by request