C197-0042 Screening compound: 6,7-dimethoxy-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C197-0042 Screening compound: 6,7-dimethoxy-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C197-0042 Screening compound: 6,7-dimethoxy-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0042
6,7-dimethoxy-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3-[4-(methylsulfanyl)phenyl]-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

C197-0042

Molecular Formula

C26H32N2O4S (C26 H32 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(CC1)CCN1C(C(C(c(cc1)ccc1SC)N1C)c(cc(c(OC)c2)OC)c2C1=O)=O

InChI

InChI=1S/C26H32N2O4S/c1-16-10-12-28(13-11-16)26(30)23-19-14-21(31-3)22(32-4)15-20(19)25(29)27(2)24(23)17-6-8-18(33-5)9-7-17/h6-9,14-16,23-24H,10-13H2,1-5H3

InChI Key

FDJJSCLZKIFVHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725196

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.777

Distribution Coefficient, logD

3.777

Water Solubility, LogSw

-3.93

Polar Surface Area

47.598

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

C197-0042 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C197-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0042?
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What is the minimum amount of C197-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0042
  • 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 C197-0042 available by request