S431-0579 Screening compound: 1-{4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S431-0579
1-{4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-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
S431-0579
Molecular Formula
C22H34N2O4 (C22 H34 N2 O4)
Compound Name
1-{4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-1-one
IUPAC name
1-{4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2-methoxyethoxy)ethan-1-one
SMILES
CN(Cc1ccccc1)C1CC(CC2)(CCN2C(COCCOC)=O)OCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
390.52
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
9.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
0.790
Distribution Coefficient, logD
0.064
Water Solubility, LogSw
-1.45
Polar Surface Area
42.524
Acid Dissociation Constant (pKa)
22.11
Base Dissociation Constant (pKb)
8.03
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
68.18
S431-0579 in Drug Discovery
Included in Screening Libraries
Bcl2-PPI Inhibitors Library (12246 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
- Cancer
- Hemic and lymphatic
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S431-0579 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)