C561-3076 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

C561-3076 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
C561-3076 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3076
3,6-dimethyl-1-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-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

C561-3076

Molecular Formula

C27H29N5O (C27 H29 N5 O)

Compound Name

3,6-dimethyl-1-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

IUPAC name

36-dimethyl-1-(4-methylphenyl)-N-[2-(1234-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[34-b]pyridine-4-carboxamide

SMILES

Cc(c(c1nc(C)c2)c2C(NCCN(CC2)Cc3c2cccc3)=O)nn1-c1ccc(C)cc1

InChI

InChI=1S/C27H29N5O/c1-18-8-10-23(11-9-18)32-26-25(20(3)30-32)24(16-19(2)29-26)27(33)28-13-15-31-14-12-21-6-4-5-7-22(21)17-31/h4-11,16H,12-15,17H2,1-3H3,(H,28,33)

InChI Key

REOGZMAXNLUYFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14771909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.409

Distribution Coefficient, logD

4.296

Water Solubility, LogSw

-4.34

Polar Surface Area

51.340

Acid Dissociation Constant (pKa)

12.37

Base Dissociation Constant (pKb)

6.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C561-3076 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C561-3076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3076?
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What is the minimum amount of C561-3076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3076
  • 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 C561-3076 available by request