C197-0046 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C197-0046 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C197-0046 Screening compound: 6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0046
6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-4-[4-(4-nitrophenyl)piperazine-1-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

C197-0046

Molecular Formula

C30H32N4O6S (C30 H32 N4 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C(C(C(N(CC1)CCN1c(cc1)ccc1[N+]([O-])=O)=O)c(cc1OC)c2cc1OC)c(cc1)ccc1SC)C2=O

InChI

InChI=1S/C30H32N4O6S/c1-31-28(19-5-11-22(41-4)12-6-19)27(23-17-25(39-2)26(40-3)18-24(23)29(31)35)30(36)33-15-13-32(14-16-33)20-7-9-21(10-8-20)34(37)38/h5-12,17-18,27-28H,13-16H2,1-4H3

InChI Key

VJFJLGVZDHDXMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.129

Distribution Coefficient, logD

4.129

Water Solubility, LogSw

-4.27

Polar Surface Area

84.239

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

C197-0046 in Drug Discovery

Included in Screening Libraries

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:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C197-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0046?
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What is the minimum amount of C197-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0046
  • 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 C197-0046 available by request