S649-0280 Screening compound: 4-{4-[3-(cyclopropylmethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidine-1-carbonyl}benzonitrile
Chemical Structure Depiction of ChemDiv screening compound S649-0280
4-{4-[3-(cyclopropylmethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidine-1-carbonyl}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
S649-0280
Molecular Formula
C25H33N3O2 (C25 H33 N3 O2)
Compound Name
4-{4-[3-(cyclopropylmethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidine-1-carbonyl}benzonitrile
IUPAC name
4-{4-[3-(cyclopropylmethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidine-1-carbonyl}benzonitrile
SMILES
N#Cc(cc1)ccc1C(N(CC1)CCC1N(C1)C2(CCCCC2)C1OCC1CC1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
407.56
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.906
Distribution Coefficient, logD
1.376
Water Solubility, LogSw
-4.02
Polar Surface Area
43.733
Acid Dissociation Constant (pKa)
25.92
Base Dissociation Constant (pKb)
9.93
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
68.00
S649-0280 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)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- Nervous system
- 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
- Mimetics
- Cyclic compounds
- Cyclic compounds
References: we are preparing a list of scientific research reports with S649-0280 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)