C561-3083 Screening compound: N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

C561-3083 Screening compound: N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
C561-3083 Screening compound: N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3083
N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-3,6-dimethyl-1-(4-methylphenyl)-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

C561-3083

Molecular Formula

C28H33N5O2 (C28 H33 N5 O2)

Compound Name

N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

IUPAC name

N-({5-[(azepan-1-yl)methyl]furan-2-yl}methyl)-36-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[34-b]pyridine-4-carboxamide

SMILES

Cc(c(c1nc(C)c2)c2C(NCc2ccc(CN3CCCCCC3)o2)=O)nn1-c1ccc(C)cc1

InChI

InChI=1S/C28H33N5O2/c1-19-8-10-22(11-9-19)33-27-26(21(3)31-33)25(16-20(2)30-27)28(34)29-17-23-12-13-24(35-23)18-32-14-6-4-5-7-15-32/h8-13,16H,4-7,14-15,17-18H2,1-3H3,(H,29,34)

InChI Key

VCVHEEWDSUVPDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14771914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.205

Distribution Coefficient, logD

3.137

Water Solubility, LogSw

-5.03

Polar Surface Area

58.929

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

C561-3083 in Drug Discovery

Included in Screening Libraries

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:
  • 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 C561-3083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3083?
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What is the minimum amount of C561-3083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3083
  • 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 C561-3083 available by request