C561-3089 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

C561-3089 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
C561-3089 Screening compound: 3,6-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3089
3,6-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-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

C561-3089

Molecular Formula

C28H33N5OS (C28 H33 N5 OS)

Compound Name

3,6-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

IUPAC name

36-dimethyl-1-(4-methylphenyl)-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-1H-pyrazolo[34-b]pyridine-4-carboxamide

SMILES

Cc(c(c1nc(C)c2)c2C(NCC2CCN(CCc3cccs3)CC2)=O)nn1-c1ccc(C)cc1

InChI

InChI=1S/C28H33N5OS/c1-19-6-8-23(9-7-19)33-27-26(21(3)31-33)25(17-20(2)30-27)28(34)29-18-22-10-13-32(14-11-22)15-12-24-5-4-16-35-24/h4-9,16-17,22H,10-15,18H2,1-3H3,(H,29,34)

InChI Key

KXCQKKOGRXYKOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14771919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.074

Distribution Coefficient, logD

3.114

Water Solubility, LogSw

-4.89

Polar Surface Area

52.583

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

9.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

C561-3089 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • 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 C561-3089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3089?
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What is the minimum amount of C561-3089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3089
  • 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 C561-3089 available by request