S779-2350 Screening compound: 2-cyclobutyl-1-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole

S779-2350 Screening compound: 2-cyclobutyl-1-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole
S779-2350 Screening compound: 2-cyclobutyl-1-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S779-2350
2-cyclobutyl-1-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole

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

S779-2350

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

2-cyclobutyl-1-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole

IUPAC name

2-cyclobutyl-1-{[1-(23-dihydro-14-benzodioxine-6-sulfonyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-imidazole

SMILES

Cc1cnc(C2CCC2)n1CC(CC1)CN1S(c(cc1)cc2c1OCCO2)(=O)=O

InChI

InChI=1S/C21H27N3O4S/c1-15-12-22-21(17-3-2-4-17)24(15)14-16-7-8-23(13-16)29(25,26)18-5-6-19-20(11-18)28-10-9-27-19/h5-6,11-12,16-17H,2-4,7-10,13-14H2,1H3/t16-/m1/s1

InChI Key

XHOOPHJTKCSQLK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD31967660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.210

Distribution Coefficient, logD

0.414

Water Solubility, LogSw

-2.36

Polar Surface Area

59.508

Acid Dissociation Constant (pKa)

25.04

Base Dissociation Constant (pKb)

9.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S779-2350 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S779-2350 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S779-2350?
Check Price and Availability of S779-2350, 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 S779-2350 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S779-2350
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S779-2350
  • 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 S779-2350 available by request