S395-0043 Screening compound: 3-{3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl}benzonitrile
Chemical Structure Depiction of ChemDiv screening compound S395-0043
3-{3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-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
S395-0043
Molecular Formula
C22H19ClN4O3 (C22 H19 ClN4 O3)
Compound Name
3-{3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl}benzonitrile
IUPAC name
3-{3-[(4-chlorophenyl)methyl]-24-dioxo-138-triazaspiro[4.5]decane-8-carbonyl}benzonitrile
SMILES
N#Cc1cccc(C(N(CC2)CCC2(C(N2Cc(cc3)ccc3Cl)=O)NC2=O)=O)c1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
422.87
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
2.381
Distribution Coefficient, logD
2.381
Water Solubility, LogSw
-3.50
Polar Surface Area
75.350
Acid Dissociation Constant (pKa)
12.01
Base Dissociation Constant (pKb)
-3.03
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
27.30
S395-0043 in Drug Discovery
Included in Screening Libraries
Bromodomain Modulators Library (5801 compounds)
Ligand-Gated Ion Channels Library (3887 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 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)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- Nervous system
- Eye
- Cancer
- Respiratory tract
- Eye
- Male
- Female
- Hemic and lymphatic
- Congenital
- Skin
- Endocrine
- Immune system
- Cancer
- Endocrine
- Ion Channels
- Nuclear receptors
- PPI modulators
- PPI modulators
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Mimetics
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
- Mimetics
References: we are preparing a list of scientific research reports with S395-0043 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)