SA57-0161 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

SA57-0161 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SA57-0161 Screening compound: 3-(1,3-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SA57-0161
3-(1,3-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

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

SA57-0161

Molecular Formula

C23H26N4O3S (C23 H26 N4 O3 S)

Compound Name

3-(1,3-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

IUPAC name

3-(13-benzothiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

SMILES

O=C(CCc1nc(cccc2)c2s1)N(CC1)CCC1(C1)OCCC1Oc1ncccn1

InChI

InChI=1S/C23H26N4O3S/c28-21(7-6-20-26-18-4-1-2-5-19(18)31-20)27-13-9-23(10-14-27)16-17(8-15-29-23)30-22-24-11-3-12-25-22/h1-5,11-12,17H,6-10,13-16H2/t17-/m1/s1

InChI Key

SRCXFUKQTAZDBU-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32000995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.55

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

2.469

Distribution Coefficient, logD

2.469

Water Solubility, LogSw

-2.50

Polar Surface Area

58.675

Acid Dissociation Constant (pKa)

21.92

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.83

SA57-0161 in Drug Discovery

Included in Screening Libraries

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with SA57-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA57-0161?
Check Price and Availability of SA57-0161, 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 SA57-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA57-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA57-0161
  • 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 SA57-0161 available by request