S431-0516 Screening compound: N-benzyl-9-(4-fluorobenzenesulfonyl)-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
Chemical Structure Depiction of ChemDiv screening compound S431-0516
N-benzyl-9-(4-fluorobenzenesulfonyl)-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
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
S431-0516
Molecular Formula
C23H29FN2O3S (C23 H29 FN2 O3 S)
Compound Name
N-benzyl-9-(4-fluorobenzenesulfonyl)-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
IUPAC name
N-benzyl-9-(4-fluorobenzenesulfonyl)-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILES
CN(Cc1ccccc1)C1CC(CC2)(CCN2S(c(cc2)ccc2F)(=O)=O)OCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
432.56
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.645
Distribution Coefficient, logD
2.920
Water Solubility, LogSw
-3.85
Polar Surface Area
41.147
Acid Dissociation Constant (pKa)
27.44
Base Dissociation Constant (pKb)
8.03
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
47.80
S431-0516 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Antiviral Library (67538 compounds)
Bcl2-PPI Inhibitors Library (12246 compounds)
GPCR Targeted Library (31838 compounds)
KRAS-Targeted Library (16000 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)
Inhibitors of beta-Catenin Signaling (7445 compounds)
MEF2-HDAC (class II) Modulators Library (5147 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Cancer
- Hemic and lymphatic
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Cancer
- Musculoskeletal
- Female
- Hemic and lymphatic
- Cardiovascular
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Epigenetic
- GPCR
- Kinases
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S431-0516 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)