S431-1049 Screening compound: 1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-1-one

S431-1049 Screening compound: 1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-1-one
S431-1049 Screening compound: 1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-1049
1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-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

S431-1049

Molecular Formula

C27H33FN2O2 (C27 H33 FN2 O2)

Compound Name

1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-1-one

IUPAC name

1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-phenylethan-1-one

SMILES

O=C(Cc1ccccc1)N(CC1)CCC1(C1)OCCC1N(Cc(cc1)ccc1F)C1CC1

InChI

InChI=1S/C27H33FN2O2/c28-23-8-6-22(7-9-23)20-30(24-10-11-24)25-12-17-32-27(19-25)13-15-29(16-14-27)26(31)18-21-4-2-1-3-5-21/h1-9,24-25H,10-20H2/t25-/m0/s1

InChI Key

KWZXNVMXZDRCPT-VWLOTQADSA-N

MDL Number (MFCD)

MFCD29009691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.429

Distribution Coefficient, logD

4.374

Water Solubility, LogSw

-4.35

Polar Surface Area

24.921

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

6.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

51.90

S431-1049 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S431-1049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-1049?
Check Price and Availability of S431-1049, 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 S431-1049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-1049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-1049
  • 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 S431-1049 available by request