C470-0500 Screening compound: 1,3-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C470-0500 Screening compound: 1,3-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
C470-0500 Screening compound: 1,3-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C470-0500
1,3-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

C470-0500

Molecular Formula

C25H25N5O3 (C25 H25 N5 O3)

Compound Name

1,3-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

13-dimethyl-7-(2-oxo-2-phenylethyl)-8-[(1234-tetrahydroisoquinolin-2-yl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(c3ccccc3)=O)c(CN(CC3)Cc4c3cccc4)n1)C2=O

InChI

InChI=1S/C25H25N5O3/c1-27-23-22(24(32)28(2)25(27)33)30(15-20(31)18-9-4-3-5-10-18)21(26-23)16-29-13-12-17-8-6-7-11-19(17)14-29/h3-11H,12-16H2,1-2H3

InChI Key

NIUFWCSICXKQNI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04466553

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.105

Distribution Coefficient, logD

3.103

Water Solubility, LogSw

-3.26

Polar Surface Area

60.322

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

4.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

C470-0500 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

GPCR Targeted Library (31838 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C470-0500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C470-0500?
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What is the minimum amount of C470-0500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C470-0500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C470-0500
  • 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 C470-0500 available by request