C197-0099 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one

C197-0099 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one
C197-0099 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0099
6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one

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

C197-0099

Molecular Formula

C24H28N2O5S (C24 H28 N2 O5 S)

Compound Name

6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

67-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-(morpholine-4-carbonyl)-1234-tetrahydroisoquinolin-1-one

SMILES

CN(C(C(C(N1CCOCC1)=O)c(cc1OC)c2cc1OC)c(cc1)ccc1SC)C2=O

InChI

InChI=1S/C24H28N2O5S/c1-25-22(15-5-7-16(32-4)8-6-15)21(24(28)26-9-11-31-12-10-26)17-13-19(29-2)20(30-3)14-18(17)23(25)27/h5-8,13-14,21-22H,9-12H2,1-4H3

InChI Key

LQQRFSCOGDXRHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.288

Distribution Coefficient, logD

2.288

Water Solubility, LogSw

-2.99

Polar Surface Area

55.506

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.70

C197-0099 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C197-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0099?
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What is the minimum amount of C197-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0099
  • 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 C197-0099 available by request