S644-0116 Screening compound: 3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-one

S644-0116 Screening compound: 3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-one
S644-0116 Screening compound: 3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S644-0116
3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-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

S644-0116

Molecular Formula

C23H30FN3O3 (C23 H30 FN3 O3)

Compound Name

3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-one

IUPAC name

3-(4-fluorophenoxy)-1-{2-oxo-2-[4-(prop-2-en-1-yl)piperazin-1-yl]ethyl}-1-azaspiro[3.5]nonan-2-one

SMILES

C=CCN(CC1)CCN1C(CN(C1(CCCCC1)C1Oc(cc2)ccc2F)C1=O)=O

InChI

InChI=1S/C23H30FN3O3/c1-2-12-25-13-15-26(16-14-25)20(28)17-27-22(29)21(23(27)10-4-3-5-11-23)30-19-8-6-18(24)7-9-19/h2,6-9,21H,1,3-5,10-17H2/t21-/m1/s1

InChI Key

GHZLTHAPGWFBOQ-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD31997021

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.352

Distribution Coefficient, logD

2.311

Water Solubility, LogSw

-2.47

Polar Surface Area

42.563

Acid Dissociation Constant (pKa)

21.15

Base Dissociation Constant (pKb)

6.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.52

S644-0116 in Drug Discovery

Included in Screening Libraries

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)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S644-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S644-0116?
Check Price and Availability of S644-0116, 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 S644-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S644-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S644-0116
  • 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 S644-0116 available by request