C470-0191 Screening compound: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C470-0191 Screening compound: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
C470-0191 Screening compound: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-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 C470-0191
1,3-dimethyl-7-[(2-methylphenyl)methyl]-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

C470-0191

Molecular Formula

C25H27N5O2 (C25 H27 N5 O2)

Compound Name

1,3-dimethyl-7-[(2-methylphenyl)methyl]-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-methylphenyl)methyl]-8-[(1234-tetrahydroisoquinolin-2-yl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc1c(Cn2c(C(N(C)C(N3C)=O)=O)c3nc2CN(CC2)Cc3c2cccc3)cccc1

InChI

InChI=1S/C25H27N5O2/c1-17-8-4-5-10-19(17)15-30-21(16-29-13-12-18-9-6-7-11-20(18)14-29)26-23-22(30)24(31)28(3)25(32)27(23)2/h4-11H,12-16H2,1-3H3

InChI Key

MIFFODLOBTVTMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04466331

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.479

Distribution Coefficient, logD

4.478

Water Solubility, LogSw

-4.20

Polar Surface Area

47.075

Acid Dissociation Constant (pKa)

21.41

Base Dissociation Constant (pKb)

4.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

C470-0191 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

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

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Agro:
  • Agro
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C470-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C470-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C470-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C470-0191
  • 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 C470-0191 available by request