S691-1047 Screening compound: 1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1H-imidazole

S691-1047 Screening compound: 1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1H-imidazole
S691-1047 Screening compound: 1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S691-1047
1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}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

S691-1047

Molecular Formula

C20H25N5O2S (C20 H25 N5 O2 S)

Compound Name

1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1H-imidazole

IUPAC name

1-benzyl-5-methyl-2-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1H-imidazole

SMILES

Cc1cnc(CC(CC2)CN2S(c2cn(C)cn2)(=O)=O)n1Cc1ccccc1

InChI

InChI=1S/C20H25N5O2S/c1-16-11-21-19(25(16)13-17-6-4-3-5-7-17)10-18-8-9-24(12-18)28(26,27)20-14-23(2)15-22-20/h3-7,11,14-15,18H,8-10,12-13H2,1-2H3/t18-/m0/s1

InChI Key

DKNVEQUBHMKCQY-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30464765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.077

Distribution Coefficient, logD

1.323

Water Solubility, LogSw

-2.23

Polar Surface Area

56.549

Acid Dissociation Constant (pKa)

23.53

Base Dissociation Constant (pKb)

8.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S691-1047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CORONAVIRUS Library (20774 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S691-1047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S691-1047?
Check Price and Availability of S691-1047, 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 S691-1047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S691-1047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S691-1047
  • 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 S691-1047 available by request