S253-1039 Screening compound: (3-exo)-8-(pyrazin-2-ylcarbonyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

S253-1039 Screening compound: (3-exo)-8-(pyrazin-2-ylcarbonyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane
S253-1039 Screening compound: (3-exo)-8-(pyrazin-2-ylcarbonyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S253-1039
(3-exo)-8-(pyrazin-2-ylcarbonyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

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

S253-1039

Molecular Formula

C19H18N6O2 (C19 H18 N6 O2)

Compound Name

(3-exo)-8-(pyrazin-2-ylcarbonyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

IUPAC name

(1R3S5S)-8-(pyrazine-2-carbonyl)-3-[3-(pyridin-4-yl)-124-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octane

SMILES

O=C(c1nccnc1)N([C@@H](CC1)C2)[C@H]1C[C@H]2c1nc(-c2ccncc2)no1

InChI

InChI=1S/C19H18N6O2/c26-19(16-11-21-7-8-22-16)25-14-1-2-15(25)10-13(9-14)18-23-17(24-27-18)12-3-5-20-6-4-12/h3-8,11,13-15H,1-2,9-10H2/t13-,14+,15-

InChI Key

MLGOKTRMDUMERQ-QDMKHBRRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.180

Distribution Coefficient, logD

1.180

Water Solubility, LogSw

-0.95

Polar Surface Area

75.158

Acid Dissociation Constant (pKa)

23.77

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.84

S253-1039 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S253-1039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S253-1039?
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What is the minimum amount of S253-1039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S253-1039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S253-1039
  • 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 S253-1039 available by request