C891-2085 Screening compound: ethyl 3-(2-{6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamido)benzoate

C891-2085 Screening compound: ethyl 3-(2-{6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamido)benzoate
C891-2085 Screening compound: ethyl 3-(2-{6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C891-2085
ethyl 3-(2-{6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-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

C891-2085

Molecular Formula

C26H25ClN4O4 (C26 H25 ClN4 O4)

Compound Name

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

IUPAC name

ethyl 3-(2-{6-[(2-chlorophenyl)methyl]-57-dimethyl-1-oxo-1H2H6H-pyrrolo[34-d]pyridazin-2-yl}acetamido)benzoate

SMILES

CCOC(c1cccc(NC(CN2N=Cc3c(C)n(Cc(cccc4)c4Cl)c(C)c3C2=O)=O)c1)=O

InChI

InChI=1S/C26H25ClN4O4/c1-4-35-26(34)18-9-7-10-20(12-18)29-23(32)15-31-25(33)24-17(3)30(16(2)21(24)13-28-31)14-19-8-5-6-11-22(19)27/h5-13H,4,14-15H2,1-3H3,(H,29,32)

InChI Key

XAUNYZKLRZDBLV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.96

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.606

Distribution Coefficient, logD

4.606

Water Solubility, LogSw

-4.83

Polar Surface Area

73.831

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

-1.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C891-2085 in Drug Discovery

Included in Screening Libraries

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 C891-2085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C891-2085?
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What is the minimum amount of C891-2085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C891-2085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C891-2085
  • 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 C891-2085 available by request