S779-2189 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one

S779-2189 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one
S779-2189 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S779-2189
3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one

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

S779-2189

Molecular Formula

C23H28N4OS (C23 H28 N4 OS)

Compound Name

3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one

IUPAC name

3-(13-benzothiazol-2-yl)-1-{3-[(2-cyclobutyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one

SMILES

Cc1cnc(C2CCC2)n1CC(CC1)CN1C(CCc1nc(cccc2)c2s1)=O

InChI

InChI=1S/C23H28N4OS/c1-16-13-24-23(18-5-4-6-18)27(16)15-17-11-12-26(14-17)22(28)10-9-21-25-19-7-2-3-8-20(19)29-21/h2-3,7-8,13,17-18H,4-6,9-12,14-15H2,1H3/t17-/m1/s1

InChI Key

BWRVOMSWVKHKHG-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31967516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.851

Distribution Coefficient, logD

1.603

Water Solubility, LogSw

-3.75

Polar Surface Area

38.311

Acid Dissociation Constant (pKa)

23.39

Base Dissociation Constant (pKb)

9.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

S779-2189 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S779-2189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S779-2189?
Check Price and Availability of S779-2189, 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 S779-2189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S779-2189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S779-2189
  • 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 S779-2189 available by request