S835-4400 Screening compound: 9-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-4400 Screening compound: 9-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-4400 Screening compound: 9-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-4400
9-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-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

S835-4400

Molecular Formula

C20H31NO3 (C20 H31 NO3)

Compound Name

9-[(3,4-dimethylphenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

9-[(34-dimethylphenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

Cc1c(C)cc(CN(CC2)CCC2(C2)OCCC2(COC)O)cc1

InChI

InChI=1S/C20H31NO3/c1-16-4-5-18(12-17(16)2)13-21-9-6-20(7-10-21)14-19(22,15-23-3)8-11-24-20/h4-5,12,22H,6-11,13-15H2,1-3H3/t19-/m0/s1

InChI Key

LZSDFUJRFSWVIC-IBGZPJMESA-N

MDL Number (MFCD)

MFCD30459156

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.47

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

2.925

Distribution Coefficient, logD

0.987

Water Solubility, LogSw

-2.68

Polar Surface Area

34.570

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

9.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.00

S835-4400 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 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

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S835-4400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-4400?
Check Price and Availability of S835-4400, 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 S835-4400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-4400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-4400
  • 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 S835-4400 available by request