S253-1038 Screening compound: (3-exo)-8-(4-bromo-2-fluorobenzyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

S253-1038 Screening compound: (3-exo)-8-(4-bromo-2-fluorobenzyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane
S253-1038 Screening compound: (3-exo)-8-(4-bromo-2-fluorobenzyl)-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 S253-1038
(3-exo)-8-(4-bromo-2-fluorobenzyl)-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

S253-1038

Molecular Formula

C21H20BrFN4O (C21 H20 BrFN4 O)

Compound Name

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

IUPAC name

(1R3R5S)-8-[(4-bromo-2-fluorophenyl)methyl]-3-[3-(pyridin-4-yl)-124-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octane

SMILES

Fc1c(CN([C@@H](CC2)C3)[C@H]2C[C@H]3c2nc(-c3ccncc3)no2)ccc(Br)c1

InChI

InChI=1S/C21H20BrFN4O/c22-16-2-1-14(19(23)11-16)12-27-17-3-4-18(27)10-15(9-17)21-25-20(26-28-21)13-5-7-24-8-6-13/h1-2,5-8,11,15,17-18H,3-4,9-10,12H2/t15-,17+,18-

InChI Key

XHRNJONLTTZMDI-VBUUOAMHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.584

Distribution Coefficient, logD

4.355

Water Solubility, LogSw

-4.40

Polar Surface Area

44.008

Acid Dissociation Constant (pKa)

25.59

Base Dissociation Constant (pKb)

7.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

S253-1038 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S253-1038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S253-1038?
Check Price and Availability of S253-1038, 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 S253-1038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S253-1038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S253-1038
  • 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 S253-1038 available by request