C891-1685 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

C891-1685 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide
C891-1685 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C891-1685
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

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

C891-1685

Molecular Formula

C25H23FN4O4 (C25 H23 FN4 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-d]pyridazin-2-yl}acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{6-[(4-fluorophenyl)methyl]-57-dimethyl-1-oxo-1H2H6H-pyrrolo[34-d]pyridazin-2-yl}acetamide

SMILES

Cc1c(C=NN(CC(Nc(cc2)cc3c2OCCO3)=O)C2=O)c2c(C)n1Cc(cc1)ccc1F

InChI

InChI=1S/C25H23FN4O4/c1-15-20-12-27-30(14-23(31)28-19-7-8-21-22(11-19)34-10-9-33-21)25(32)24(20)16(2)29(15)13-17-3-5-18(26)6-4-17/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,28,31)

InChI Key

CUIWXIIDNDEBJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806820

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.204

Distribution Coefficient, logD

2.204

Water Solubility, LogSw

-2.94

Polar Surface Area

68.900

Acid Dissociation Constant (pKa)

11.83

Base Dissociation Constant (pKb)

2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C891-1685 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 C891-1685 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C891-1685?
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What is the minimum amount of C891-1685 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C891-1685
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C891-1685
  • 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 C891-1685 available by request