P217-0450 Screening compound: 3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

P217-0450 Screening compound: 3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
P217-0450 Screening compound: 3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane alternative view

Chemical Structure Depiction of ChemDiv screening compound P217-0450
3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

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

P217-0450

Molecular Formula

C20H21FN2O4S (C20 H21 FN2 O4 S)

Compound Name

3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

IUPAC name

3-(3-fluorobenzoyl)-7-(3-methylbenzenesulfonyl)-9-oxa-37-diazabicyclo[3.3.1]nonane

SMILES

Cc1cccc(S(N2CC(CN(C3)C(c4cc(F)ccc4)=O)OC3C2)(=O)=O)c1

InChI

InChI=1S/C20H21FN2O4S/c1-14-4-2-7-19(8-14)28(25,26)23-12-17-10-22(11-18(13-23)27-17)20(24)15-5-3-6-16(21)9-15/h2-9,17-18H,10-13H2,1H3

InChI Key

OBPNCVIYNLBNQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27569426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.202

Distribution Coefficient, logD

2.202

Water Solubility, LogSw

-2.58

Polar Surface Area

54.608

Acid Dissociation Constant (pKa)

26.30

Base Dissociation Constant (pKb)

-4.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

P217-0450 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with P217-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P217-0450?
Check Price and Availability of P217-0450, 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 P217-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P217-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P217-0450
  • 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 P217-0450 available by request