C197-0091 Screening compound: 6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C197-0091 Screening compound: 6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C197-0091 Screening compound: 6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0091
6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-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

C197-0091

Molecular Formula

C31H35N3O5S (C31 H35 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C(C(C(N(CC1)CCN1c(cc1)ccc1OC)=O)c(cc1OC)c2cc1OC)c(cc1)ccc1SC)C2=O

InChI

InChI=1S/C31H35N3O5S/c1-32-29(20-6-12-23(40-5)13-7-20)28(24-18-26(38-3)27(39-4)19-25(24)30(32)35)31(36)34-16-14-33(15-17-34)21-8-10-22(37-2)11-9-21/h6-13,18-19,28-29H,14-17H2,1-5H3

InChI Key

YTCFANPDNIXXOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.186

Distribution Coefficient, logD

4.185

Water Solubility, LogSw

-4.32

Polar Surface Area

58.402

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

7.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.50

C197-0091 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 C197-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0091?
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What is the minimum amount of C197-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0091
  • 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 C197-0091 available by request