S525-0594 Screening compound: 3-(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
Chemical Structure Depiction of ChemDiv screening compound S525-0594
3-(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decan-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
S525-0594
Molecular Formula
C23H30N6O2 (C23 H30 N6 O2)
Compound Name
3-(1-tert-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
IUPAC name
3-(1-tert-butyl-1H-1234-tetrazol-5-yl)-2-[2-(1H-indol-3-yl)ethyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILES
CC(C)(C)n1nnnc1C(CC12CCOCC2)N(CCc2c[nH]c3c2cccc3)C1=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
422.53
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
2.826
Distribution Coefficient, logD
2.826
Water Solubility, LogSw
-3.02
Polar Surface Area
74.450
Acid Dissociation Constant (pKa)
17.01
Base Dissociation Constant (pKb)
-0.49
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
56.50
S525-0594 in Drug Discovery
Included in Screening Libraries
Antifungal Library (16415 compounds)
Bcl2-PPI Inhibitors Library (12246 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 compounds)
Indole Derivatives (10091 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
Anti-HIV1 Library (19540 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Inhibitors of beta-Catenin Signaling (7445 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- Infections
- Immune system
- animal
- Cancer
- Hemic and lymphatic
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Antiviral
- Infections
- Immune system
- Agro
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- GPCR
- Cyclic compounds
- Mimetics
- Mimetics
- Cyclic compounds
- Cyclic compounds
References: we are preparing a list of scientific research reports with S525-0594 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)