S779-0408 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclopropyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one

S779-0408 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclopropyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one
S779-0408 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclopropyl-5-methyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S779-0408
3-(1,3-benzothiazol-2-yl)-1-{3-[(2-cyclopropyl-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

S779-0408

Molecular Formula

C22H26N4OS (C22 H26 N4 OS)

Compound Name

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

IUPAC name

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

SMILES

Cc1cnc(C2CC2)n1CC(CC1)CN1C(CCc1nc(cccc2)c2s1)=O

InChI

InChI=1S/C22H26N4OS/c1-15-12-23-22(17-6-7-17)26(15)14-16-10-11-25(13-16)21(27)9-8-20-24-18-4-2-3-5-19(18)28-20/h2-5,12,16-17H,6-11,13-14H2,1H3/t16-/m1/s1

InChI Key

CZQWROHKNIDUPP-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD31995357

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.54

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

3.957

Distribution Coefficient, logD

0.766

Water Solubility, LogSw

-3.87

Polar Surface Area

38.311

Acid Dissociation Constant (pKa)

23.39

Base Dissociation Constant (pKb)

10.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S779-0408 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S779-0408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S779-0408?
Check Price and Availability of S779-0408, 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 S779-0408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S779-0408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S779-0408
  • 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 S779-0408 available by request