E456-0853 Screening compound: ethyl 4-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]piperidine-1-carboxylate
Chemical Structure Depiction of ChemDiv screening compound E456-0853
ethyl 4-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]piperidine-1-carboxylate
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
E456-0853
Molecular Formula
C26H33N3O4S (C26 H33 N3 O4 S)
Compound Name
ethyl 4-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-amido]piperidine-1-carboxylate
IUPAC name
ethyl 4-[2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1234-tetrahydroisoquinoline-4-amido]piperidine-1-carboxylate
SMILES
CCOC(N(CC1)CCC1NC(C(C(c1cccs1)N1CC(C)C)c(cccc2)c2C1=O)=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
483.63
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
9.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
3.954
Distribution Coefficient, logD
3.954
Water Solubility, LogSw
-3.91
Polar Surface Area
63.860
Acid Dissociation Constant (pKa)
13.18
Base Dissociation Constant (pKb)
0.73
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
50.00
E456-0853 in Drug Discovery
Included in Screening Libraries
Eccentric PPI Library (11937 compounds)
Protein-Protein Interaction Library (218420 compounds)
Included in 1.7M Stock Database
- PPI modulators
- PPI modulators
- Cyclic compounds
References: we are preparing a list of scientific research reports with E456-0853 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)