S728-0046 Screening compound: 2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol

S728-0046 Screening compound: 2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol
S728-0046 Screening compound: 2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S728-0046
2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol

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

S728-0046

Molecular Formula

C20H27FN2O3 (C20 H27 FN2 O3)

Compound Name

2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol

IUPAC name

2-{1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-oxaspiro[2.5]octan-1-yl}ethan-1-ol

SMILES

OCCC(C1)(C11CCOCC1)C(N(CC1)CCN1c(cccc1)c1F)=O

InChI

InChI=1S/C20H27FN2O3/c21-16-3-1-2-4-17(16)22-8-10-23(11-9-22)18(25)20(5-12-24)15-19(20)6-13-26-14-7-19/h1-4,24H,5-15H2/t20-/m1/s1

InChI Key

DYKCIQPNIGGKSD-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD31974771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.614

Distribution Coefficient, logD

1.614

Water Solubility, LogSw

-1.60

Polar Surface Area

44.854

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

2.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

S728-0046 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 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

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S728-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S728-0046?
Check Price and Availability of S728-0046, 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 S728-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S728-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S728-0046
  • 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 S728-0046 available by request