C197-0113 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C197-0113 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C197-0113 Screening compound: N-{2-[butyl(ethyl)amino]ethyl}-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0113
N-{2-[butyl(ethyl)amino]ethyl}-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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

C197-0113

Molecular Formula

C28H39N3O4S (C28 H39 N3 O4 S)

Compound Name

N-{2-[butyl(ethyl)amino]ethyl}-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-{2-[butyl(ethyl)amino]ethyl}-67-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CCCCN(CC)CCNC(C(C(c(cc1)ccc1SC)N1C)c(cc(c(OC)c2)OC)c2C1=O)=O

InChI

InChI=1S/C28H39N3O4S/c1-7-9-15-31(8-2)16-14-29-27(32)25-21-17-23(34-4)24(35-5)18-22(21)28(33)30(3)26(25)19-10-12-20(36-6)13-11-19/h10-13,17-18,25-26H,7-9,14-16H2,1-6H3,(H,29,32)

InChI Key

WGGRPTGUNCWWHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.836

Distribution Coefficient, logD

1.863

Water Solubility, LogSw

-3.82

Polar Surface Area

59.140

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

9.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

C197-0113 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C197-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0113?
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What is the minimum amount of C197-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0113
  • 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 C197-0113 available by request