S826-5062 Screening compound: 2-(1-cyclohexenyl)-1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

S826-5062 Screening compound: 2-(1-cyclohexenyl)-1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone
S826-5062 Screening compound: 2-(1-cyclohexenyl)-1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S826-5062
2-(1-cyclohexenyl)-1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-1-yl]-1-ethanone

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

S826-5062

Molecular Formula

C18H25N3O3 (C18 H25 N3 O3)

Compound Name

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

IUPAC name

2-(cyclohex-1-en-1-yl)-1-[(3S4S)-3-(3-cyclopropyl-124-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

SMILES

OC[C@@H](CN(C1)C(CC2=CCCCC2)=O)[C@H]1c1nc(C2CC2)no1

InChI

InChI=1S/C18H25N3O3/c22-11-14-9-21(16(23)8-12-4-2-1-3-5-12)10-15(14)18-19-17(20-24-18)13-6-7-13/h4,13-15,22H,1-3,5-11H2/t14-,15+/m0/s1

InChI Key

QCDKERZYXDRODM-LSDHHAIUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.518

Distribution Coefficient, logD

2.518

Water Solubility, LogSw

-2.62

Polar Surface Area

65.828

Acid Dissociation Constant (pKa)

16.23

Base Dissociation Constant (pKb)

5.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

72.22

S826-5062 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S826-5062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S826-5062?
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What is the minimum amount of S826-5062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S826-5062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S826-5062
  • 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 S826-5062 available by request