C794-1313 Screening compound: 3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C794-1313 Screening compound: 3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
C794-1313 Screening compound: 3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1313
3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-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

C794-1313

Molecular Formula

C26H32N2O2 (C26 H32 N2 O2)

Compound Name

3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

IUPAC name

3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylethyl)-1234-tetrahydroisoquinoline-3-carboxamide

SMILES

CC(CC1)CCC1NC(C(C)(Cc1c2cccc1)N(CCc1ccccc1)C2=O)=O

InChI

InChI=1S/C26H32N2O2/c1-19-12-14-22(15-13-19)27-25(30)26(2)18-21-10-6-7-11-23(21)24(29)28(26)17-16-20-8-4-3-5-9-20/h3-11,19,22H,12-18H2,1-2H3,(H,27,30)/t19?,22?,26-/m0/s1

InChI Key

WKJSVMOVXHGJAN-ZWNWOPDOSA-N

MDL Number (MFCD)

MFCD14796485

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.55

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

5.869

Distribution Coefficient, logD

5.869

Water Solubility, LogSw

-5.54

Polar Surface Area

40.050

Acid Dissociation Constant (pKa)

14.63

Base Dissociation Constant (pKb)

3.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

C794-1313 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C794-1313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1313?
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What is the minimum amount of C794-1313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1313
  • 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 C794-1313 available by request