C197-0112 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C197-0112 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C197-0112 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-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 C197-0112
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-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

C197-0112

Molecular Formula

C30H41N3O4S (C30 H41 N3 O4 S)

Compound Name

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-[3-(35-dimethylpiperidin-1-yl)propyl]-67-dimethoxy-2-methyl-3-[4-(methylsulfanyl)phenyl]-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CC1CN(CCCNC(C(C(c(cc2)ccc2SC)N2C)c(cc(c(OC)c3)OC)c3C2=O)=O)CC(C)C1

InChI

InChI=1S/C30H41N3O4S/c1-19-14-20(2)18-33(17-19)13-7-12-31-29(34)27-23-15-25(36-4)26(37-5)16-24(23)30(35)32(3)28(27)21-8-10-22(38-6)11-9-21/h8-11,15-16,19-20,27-28H,7,12-14,17-18H2,1-6H3,(H,31,34)

InChI Key

FWWIJJHVQMKHDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.74

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.942

Distribution Coefficient, logD

1.337

Water Solubility, LogSw

-3.94

Polar Surface Area

59.053

Acid Dissociation Constant (pKa)

12.44

Base Dissociation Constant (pKb)

10.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

53.30

C197-0112 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C197-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0112?
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What is the minimum amount of C197-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0112
  • 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 C197-0112 available by request