S646-0823 Screening compound: 4-({4-[1-(pyridin-4-yl)-2-azaspiro[3.5]nonan-2-yl]piperidin-1-yl}methyl)benzonitrile
Chemical Structure Depiction of ChemDiv screening compound S646-0823
4-({4-[1-(pyridin-4-yl)-2-azaspiro[3.5]nonan-2-yl]piperidin-1-yl}methyl)benzonitrile
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
S646-0823
Molecular Formula
C26H32N4 (C26 H32 N4)
Compound Name
4-({4-[1-(pyridin-4-yl)-2-azaspiro[3.5]nonan-2-yl]piperidin-1-yl}methyl)benzonitrile
IUPAC name
4-({4-[1-(pyridin-4-yl)-2-azaspiro[3.5]nonan-2-yl]piperidin-1-yl}methyl)benzonitrile
SMILES
N#Cc1ccc(CN(CC2)CCC2N(CC23CCCCC3)C2c2ccncc2)cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
400.57
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
4.192
Distribution Coefficient, logD
2.942
Water Solubility, LogSw
-4.13
Polar Surface Area
32.980
Acid Dissociation Constant (pKa)
27.47
Base Dissociation Constant (pKb)
8.63
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
53.85
S646-0823 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS BBB Library (22607 compounds)
Integrin Receptors Targeted library (1715 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
RAR (Nuclear receptors) Ligands Library (6524 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
- Nervous system
- Cancer
- Musculoskeletal
- Digestive system
- Nervous system
- Hemic and lymphatic
- Cardiovascular
- Immune system
- Cancer
- Respiratory tract
- Eye
- Male
- Female
- Hemic and lymphatic
- Congenital
- Skin
- Endocrine
- Immune system
- Others
- Nuclear receptors
- PPI modulators
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S646-0823 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)