S653-0029 Screening compound: 1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1H-indol-3-yl)propan-1-one
Chemical Structure Depiction of ChemDiv screening compound S653-0029
1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1H-indol-3-yl)propan-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
S653-0029
Molecular Formula
C27H31N3O3 (C27 H31 N3 O3)
Compound Name
1-[2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1H-indol-3-yl)propan-1-one
IUPAC name
1-[2-benzoyl-3-(hydroxymethyl)-28-diazaspiro[4.5]decan-8-yl]-3-(1H-indol-3-yl)propan-1-one
SMILES
OCC(CC(C1)(CC2)CCN2C(CCc2c[nH]c3c2cccc3)=O)N1C(c1ccccc1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
445.56
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.599
Distribution Coefficient, logD
2.599
Water Solubility, LogSw
-2.79
Polar Surface Area
59.668
Acid Dissociation Constant (pKa)
15.58
Base Dissociation Constant (pKb)
0.30
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
40.70
S653-0029 in Drug Discovery
Included in Screening Libraries
Antiviral Library (67538 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 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)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Cancer
- Nervous system
- Male
- Female
- Hemic and lymphatic
- Skin
- Endocrine
- GPCR
- Phosphatases
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Mimetics
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S653-0029 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)