C561-2118 Screening compound: ethyl 2-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamido}-3-phenylpropanoate

C561-2118 Screening compound: ethyl 2-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamido}-3-phenylpropanoate
C561-2118 Screening compound: ethyl 2-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamido}-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-2118
ethyl 2-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamido}-3-phenylpropanoate

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

C561-2118

Molecular Formula

C31H36N4O3 (C31 H36 N4 O3)

Compound Name

ethyl 2-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamido}-3-phenylpropanoate

IUPAC name

ethyl 2-{3-[1-(34-dimethylphenyl)-346-trimethyl-1H-pyrazolo[34-b]pyridin-5-yl]propanamido}-3-phenylpropanoate

SMILES

CCOC(C(Cc1ccccc1)NC(CCc1c(C)nc2n(-c3cc(C)c(C)cc3)nc(C)c2c1C)=O)=O

InChI

InChI=1S/C31H36N4O3/c1-7-38-31(37)27(18-24-11-9-8-10-12-24)33-28(36)16-15-26-21(4)29-23(6)34-35(30(29)32-22(26)5)25-14-13-19(2)20(3)17-25/h8-14,17,27H,7,15-16,18H2,1-6H3,(H,33,36)/t27-/m0/s1

InChI Key

FKAVYPIUJBBDSL-MHZLTWQESA-N

MDL Number (MFCD)

MFCD14771366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.749

Distribution Coefficient, logD

5.736

Water Solubility, LogSw

-5.72

Polar Surface Area

68.795

Acid Dissociation Constant (pKa)

12.77

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.50

C561-2118 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C561-2118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-2118?
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What is the minimum amount of C561-2118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-2118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-2118
  • 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 C561-2118 available by request