C197-0076 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C197-0076 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C197-0076 Screening compound: 4-(4-benzylpiperazine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0076
4-(4-benzylpiperazine-1-carbonyl)-6,7-dimethoxy-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

C197-0076

Molecular Formula

C31H35N3O4S (C31 H35 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C(C(C(N1CCN(Cc2ccccc2)CC1)=O)c(cc1OC)c2cc1OC)c(cc1)ccc1SC)C2=O

InChI

InChI=1S/C31H35N3O4S/c1-32-29(22-10-12-23(39-4)13-11-22)28(24-18-26(37-2)27(38-3)19-25(24)30(32)35)31(36)34-16-14-33(15-17-34)20-21-8-6-5-7-9-21/h5-13,18-19,28-29H,14-17,20H2,1-4H3

InChI Key

FDKLELVYTXYHDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.763

Distribution Coefficient, logD

3.716

Water Solubility, LogSw

-3.96

Polar Surface Area

51.138

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

6.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.50

C197-0076 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 C197-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0076?
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What is the minimum amount of C197-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0076
  • 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 C197-0076 available by request