C561-1998 Screening compound: ethyl 3-phenyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanamido)propanoate

C561-1998 Screening compound: ethyl 3-phenyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanamido)propanoate
C561-1998 Screening compound: ethyl 3-phenyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanamido)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-1998
ethyl 3-phenyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanamido)propanoate

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

C561-1998

Molecular Formula

C29H32N4O3 (C29 H32 N4 O3)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(Cc1ccccc1)NC(CCc1c(C)nc2n(-c3ccccc3)nc(C)c2c1C)=O)=O

InChI

InChI=1S/C29H32N4O3/c1-5-36-29(35)25(18-22-12-8-6-9-13-22)31-26(34)17-16-24-19(2)27-21(4)32-33(28(27)30-20(24)3)23-14-10-7-11-15-23/h6-15,25H,5,16-18H2,1-4H3,(H,31,34)/t25-/m0/s1

InChI Key

RWGYAUDAHMYLRX-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14771279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.6

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

4.500

Distribution Coefficient, logD

4.497

Water Solubility, LogSw

-4.60

Polar Surface Area

68.795

Acid Dissociation Constant (pKa)

12.77

Base Dissociation Constant (pKb)

5.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

C561-1998 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C561-1998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-1998?
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What is the minimum amount of C561-1998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-1998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-1998
  • 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 C561-1998 available by request