S835-4458 Screening compound: 4-(methoxymethyl)-9-[(2,4,5-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-4458 Screening compound: 4-(methoxymethyl)-9-[(2,4,5-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-4458 Screening compound: 4-(methoxymethyl)-9-[(2,4,5-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-4458
4-(methoxymethyl)-9-[(2,4,5-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-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

S835-4458

Molecular Formula

C18H24F3NO3 (C18 H24 F3 NO3)

Compound Name

4-(methoxymethyl)-9-[(2,4,5-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

4-(methoxymethyl)-9-[(245-trifluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

COCC1(CC2(CCN(Cc(c(F)c3)cc(F)c3F)CC2)OCC1)O

InChI

InChI=1S/C18H24F3NO3/c1-24-12-17(23)4-7-25-18(11-17)2-5-22(6-3-18)10-13-8-15(20)16(21)9-14(13)19/h8-9,23H,2-7,10-12H2,1H3/t17-/m0/s1

InChI Key

KERQRBRUCNPSFR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD30459175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.472

Distribution Coefficient, logD

2.159

Water Solubility, LogSw

-1.98

Polar Surface Area

34.570

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

7.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S835-4458 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)

Soluble Diversity Library (15920 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 S835-4458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-4458?
Check Price and Availability of S835-4458, 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 S835-4458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-4458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-4458
  • 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 S835-4458 available by request