E596-0397 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
Chemical Structure Depiction of ChemDiv screening compound E596-0397
N~1~-(1-benzyl-4-piperidyl)-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
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
E596-0397
Molecular Formula
C25H30N6O2S (C25 H30 N6 O2 S)
Compound Name
N~1~-(1-benzyl-4-piperidyl)-4-(4-ethyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
IUPAC name
N-(1-benzylpiperidin-4-yl)-4-{8-ethyl-7-oxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}butanamide
SMILES
CCN(c1nnc(CCCC(NC2CCN(Cc3ccccc3)CC2)=O)n1-c1c2scc1)C2=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
478.62
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
9.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
2.226
Distribution Coefficient, logD
0.669
Water Solubility, LogSw
-2.50
Polar Surface Area
68.458
Acid Dissociation Constant (pKa)
16.14
Base Dissociation Constant (pKb)
8.95
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
44.00
E596-0397 in Drug Discovery
Included in Screening Libraries
3D-Biodiversity Library (27607 compounds)
Protein-Protein Interaction Library (218420 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Chemokine Receptor-Targeted Library (18382 compounds)
Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)
Included in 1.7M Stock Database
- 3D
- PPI modulators
- Receptor's ligands
- Immune system
References: we are preparing a list of scientific research reports with E596-0397 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)