S253-1045 Screening compound: (3-exo)-8-[(4-fluorophenoxy)acetyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

S253-1045 Screening compound: (3-exo)-8-[(4-fluorophenoxy)acetyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane
S253-1045 Screening compound: (3-exo)-8-[(4-fluorophenoxy)acetyl]-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 S253-1045
(3-exo)-8-[(4-fluorophenoxy)acetyl]-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

S253-1045

Molecular Formula

C22H21FN4O3 (C22 H21 FN4 O3)

Compound Name

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

IUPAC name

2-(4-fluorophenoxy)-1-[(1R3R5S)-3-[3-(pyridin-4-yl)-124-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one

SMILES

O=C(COc(cc1)ccc1F)N([C@@H](CC1)C2)[C@H]1C[C@H]2c1nc(-c2ccncc2)no1

InChI

InChI=1S/C22H21FN4O3/c23-16-1-5-19(6-2-16)29-13-20(28)27-17-3-4-18(27)12-15(11-17)22-25-21(26-30-22)14-7-9-24-10-8-14/h1-2,5-10,15,17-18H,3-4,11-13H2/t15-,17+,18-

InChI Key

OBFGEBIFXFELNQ-VBUUOAMHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.743

Distribution Coefficient, logD

2.743

Water Solubility, LogSw

-2.58

Polar Surface Area

63.564

Acid Dissociation Constant (pKa)

24.87

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.36

S253-1045 in Drug Discovery

Included in Screening Libraries

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 S253-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S253-1045?
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What is the minimum amount of S253-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S253-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S253-1045
  • 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 S253-1045 available by request