S296-0726 Screening compound: 3-{[5-(2-methoxyethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}benzonitrile
Chemical Structure Depiction of ChemDiv screening compound S296-0726
3-{[5-(2-methoxyethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}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
S296-0726
Molecular Formula
C17H19N3O3 (C17 H19 N3 O3)
Compound Name
3-{[5-(2-methoxyethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}benzonitrile
IUPAC name
3-{[(3aR6aS)-5-(2-methoxyethyl)-46-dioxo-octahydropyrrolo[34-c]pyrrol-2-yl]methyl}benzonitrile
SMILES
COCCN(C([C@H]1[C@@H]2CN(Cc3cc(C#N)ccc3)C1)=O)C2=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
313.36
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
0.037
Distribution Coefficient, logD
-0.298
Water Solubility, LogSw
-1.74
Polar Surface Area
59.105
Acid Dissociation Constant (pKa)
18.93
Base Dissociation Constant (pKb)
7.47
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
47.10
S296-0726 in Drug Discovery
Included in Screening Libraries
CNS MPO Library (28609 compounds)
Protein-Protein Interaction Library (218420 compounds)
RAR (Nuclear receptors) Ligands Library (6524 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Inhibitors of beta-Catenin Signaling (7445 compounds)
MDM2-p53 interaction inhibitors Library (21687 compounds)
MEF2-HDAC (class II) Modulators Library (5147 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- Nervous system
- Cancer
- Respiratory tract
- Eye
- Male
- Female
- Hemic and lymphatic
- Congenital
- Skin
- Endocrine
- Immune system
- Cancer
- Cancer
- Musculoskeletal
- Female
- Hemic and lymphatic
- Cardiovascular
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- Epigenetic
- Nuclear receptors
- Cyclic compounds
References: we are preparing a list of scientific research reports with S296-0726 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)