C799-0842 Screening compound: ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H,4H,5H-pyrazolo[3,4-d]pyridazin-5-yl]butanoate

C799-0842 Screening compound: ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H,4H,5H-pyrazolo[3,4-d]pyridazin-5-yl]butanoate
C799-0842 Screening compound: ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H,4H,5H-pyrazolo[3,4-d]pyridazin-5-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0842
ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H,4H,5H-pyrazolo[3,4-d]pyridazin-5-yl]butanoate

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

C799-0842

Molecular Formula

C22H23N5O3 (C22 H23 N5 O3)

Compound Name

ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H,4H,5H-pyrazolo[3,4-d]pyridazin-5-yl]butanoate

IUPAC name

ethyl 4-[7-methyl-4-oxo-2-phenyl-3-(1H-pyrrol-1-yl)-2H4H5H-pyrazolo[34-d]pyridazin-5-yl]butanoate

SMILES

CCOC(CCCN(C(c1c2-n3cccc3)=O)N=C(C)c1nn2-c1ccccc1)=O

InChI

InChI=1S/C22H23N5O3/c1-3-30-18(28)12-9-15-26-22(29)19-20(16(2)23-26)24-27(17-10-5-4-6-11-17)21(19)25-13-7-8-14-25/h4-8,10-11,13-14H,3,9,12,15H2,1-2H3

InChI Key

XWBJYRUVFJGNBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14280706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.075

Distribution Coefficient, logD

3.075

Water Solubility, LogSw

-3.12

Polar Surface Area

64.543

Acid Dissociation Constant (pKa)

21.57

Base Dissociation Constant (pKb)

2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C799-0842 in Drug Discovery

Included in Screening Libraries

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

SH2 Library (10483 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C799-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0842?
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What is the minimum amount of C799-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0842
  • 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 C799-0842 available by request