S654-0122 Screening compound: (1-ethyl-1H-pyrazol-5-yl)[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]dec-8-yl]methanone
Chemical Structure Depiction of ChemDiv screening compound S654-0122
(1-ethyl-1H-pyrazol-5-yl)[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]dec-8-yl]methanone
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
S654-0122
Molecular Formula
C18H26N6O2 (C18 H26 N6 O2)
Compound Name
(1-ethyl-1H-pyrazol-5-yl)[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]dec-8-yl]methanone
IUPAC name
8-(1-ethyl-1H-pyrazole-5-carbonyl)-2-methyl-3-(3-methyl-124-oxadiazol-5-yl)-28-diazaspiro[4.5]decane
SMILES
CCn1nccc1C(N1CCC(C2)(CN(C)C2c2nc(C)no2)CC1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
358.44
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
0.484
Distribution Coefficient, logD
0.285
Water Solubility, LogSw
-1.59
Polar Surface Area
64.873
Acid Dissociation Constant (pKa)
28.05
Base Dissociation Constant (pKb)
7.17
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
66.67
S654-0122 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Antiviral Library (67538 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 compounds)
Immunological Library (6760 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)
Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Immune system
- Cancer
- Digestive system
- Female
- Hemic and lymphatic
- Metabolic
- Immune system
- GPCR
- Others
- Receptor's ligands
- 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 S654-0122 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)