C890-0110 Screening compound: methyl 2-(2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamido)benzoate

C890-0110 Screening compound: methyl 2-(2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamido)benzoate
C890-0110 Screening compound: methyl 2-(2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C890-0110
methyl 2-(2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamido)benzoate

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

C890-0110

Molecular Formula

C24H22N4O4 (C24 H22 N4 O4)

Compound Name

methyl 2-(2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamido)benzoate

IUPAC name

methyl 2-(2-{57-dimethyl-1-oxo-2-phenyl-1H2H6H-pyrrolo[34-d]pyridazin-6-yl}acetamido)benzoate

SMILES

Cc1c(C=NN(c2ccccc2)C2=O)c2c(C)n1CC(Nc(cccc1)c1C(OC)=O)=O

InChI

InChI=1S/C24H22N4O4/c1-15-19-13-25-28(17-9-5-4-6-10-17)23(30)22(19)16(2)27(15)14-21(29)26-20-12-8-7-11-18(20)24(31)32-3/h4-13H,14H2,1-3H3,(H,26,29)

InChI Key

GAHWRDGPYJUTGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806298

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.828

Distribution Coefficient, logD

2.781

Water Solubility, LogSw

-3.46

Polar Surface Area

72.134

Acid Dissociation Constant (pKa)

8.35

Base Dissociation Constant (pKb)

4.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C890-0110 in Drug Discovery

Included in Screening Libraries

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C890-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C890-0110?
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What is the minimum amount of C890-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C890-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C890-0110
  • 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 C890-0110 available by request