S826-6942 Screening compound: 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone

S826-6942 Screening compound: 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone
S826-6942 Screening compound: 1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S826-6942
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone

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

S826-6942

Molecular Formula

C20H25N3O3 (C20 H25 N3 O3)

Compound Name

1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-4-phenyl-1-butanone

IUPAC name

1-[(3S4S)-3-(3-cyclopropyl-124-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

SMILES

OC[C@@H](CN(C1)C(CCCc2ccccc2)=O)[C@H]1c1nc(C2CC2)no1

InChI

InChI=1S/C20H25N3O3/c24-13-16-11-23(18(25)8-4-7-14-5-2-1-3-6-14)12-17(16)20-21-19(22-26-20)15-9-10-15/h1-3,5-6,15-17,24H,4,7-13H2/t16-,17+/m0/s1

InChI Key

ISSWFDARGLRYTN-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.189

Distribution Coefficient, logD

3.189

Water Solubility, LogSw

-3.21

Polar Surface Area

65.636

Acid Dissociation Constant (pKa)

16.23

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

S826-6942 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with S826-6942 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S826-6942?
Check Price and Availability of S826-6942, 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 S826-6942 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S826-6942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S826-6942
  • 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 S826-6942 available by request