S253-1102 Screening compound: (3-exo)-8-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane

S253-1102 Screening compound: (3-exo)-8-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane
S253-1102 Screening compound: (3-exo)-8-[(3,5-dimethylisoxazol-4-yl)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 S253-1102
(3-exo)-8-[(3,5-dimethylisoxazol-4-yl)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

S253-1102

Molecular Formula

C21H23N5O3 (C21 H23 N5 O3)

Compound Name

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

IUPAC name

2-(35-dimethyl-12-oxazol-4-yl)-1-[(1R3R5S)-3-[3-(pyridin-4-yl)-124-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one

SMILES

Cc1noc(C)c1CC(N([C@@H](CC1)C2)[C@H]1C[C@H]2c1nc(-c2ccncc2)no1)=O

InChI

InChI=1S/C21H23N5O3/c1-12-18(13(2)28-24-12)11-19(27)26-16-3-4-17(26)10-15(9-16)21-23-20(25-29-21)14-5-7-22-8-6-14/h5-8,15-17H,3-4,9-11H2,1-2H3/t15-,16+,17-

InChI Key

NWRYKGZXGKONNX-BJWYYQGGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.150

Distribution Coefficient, logD

2.150

Water Solubility, LogSw

-1.94

Polar Surface Area

78.103

Acid Dissociation Constant (pKa)

15.34

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

S253-1102 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 S253-1102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S253-1102?
Check Price and Availability of S253-1102, 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 S253-1102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S253-1102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S253-1102
  • 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 S253-1102 available by request