C794-1252 Screening compound: 2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C794-1252 Screening compound: 2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
C794-1252 Screening compound: 2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1252
2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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

C794-1252

Molecular Formula

C27H33ClN2O2 (C27 H33 ClN2 O2)

Compound Name

2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

IUPAC name

2-[2-(4-chlorophenyl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-1234-tetrahydroisoquinoline-3-carboxamide

SMILES

CC(Cc1c2cccc1)(C(NC1CCCCCCC1)=O)N(CCc(cc1)ccc1Cl)C2=O

InChI

InChI=1S/C27H33ClN2O2/c1-27(26(32)29-23-10-5-3-2-4-6-11-23)19-21-9-7-8-12-24(21)25(31)30(27)18-17-20-13-15-22(28)16-14-20/h7-9,12-16,23H,2-6,10-11,17-19H2,1H3,(H,29,32)/t27-/m0/s1

InChI Key

KSHYCRBFRIPYTL-MHZLTWQESA-N

MDL Number (MFCD)

MFCD14796440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.02

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.647

Distribution Coefficient, logD

6.647

Water Solubility, LogSw

-6.08

Polar Surface Area

40.381

Acid Dissociation Constant (pKa)

13.97

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.10

C794-1252 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C794-1252 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1252?
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What is the minimum amount of C794-1252 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1252
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1252
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C794-1252 available by request