C138-0478 Screening compound: 4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

C138-0478 Screening compound: 4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one
C138-0478 Screening compound: 4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C138-0478
4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(thiophen-2-yl)-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

C138-0478

Molecular Formula

C29H32N2O4S (C29 H32 N2 O4 S)

Compound Name

4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

4-(4-benzylpiperidine-1-carbonyl)-67-dimethoxy-2-methyl-3-(thiophen-2-yl)-1234-tetrahydroisoquinolin-1-one

SMILES

CN(C(C(C(N1CCC(Cc2ccccc2)CC1)=O)c(cc1OC)c2cc1OC)c1cccs1)C2=O

InChI

InChI=1S/C29H32N2O4S/c1-30-27(25-10-7-15-36-25)26(21-17-23(34-2)24(35-3)18-22(21)28(30)32)29(33)31-13-11-20(12-14-31)16-19-8-5-4-6-9-19/h4-10,15,17-18,20,26-27H,11-14,16H2,1-3H3

InChI Key

VVVVITGCXURVCF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14721990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.285

Distribution Coefficient, logD

4.285

Water Solubility, LogSw

-4.43

Polar Surface Area

48.344

Acid Dissociation Constant (pKa)

12.82

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.90

C138-0478 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 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
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with C138-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C138-0478?
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What is the minimum amount of C138-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C138-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C138-0478
  • 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 C138-0478 available by request