C891-1772 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[6-(4-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetamide

C891-1772 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[6-(4-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetamide
C891-1772 Screening compound: N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[6-(4-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C891-1772
N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[6-(4-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-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

C891-1772

Molecular Formula

C27H27FN4O4 (C27 H27 FN4 O4)

Compound Name

N~1~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[6-(4-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetamide

IUPAC name

n/a

SMILES

CC(c(cc1)cc2c1OCCO2)NC(CN1N=Cc2c(C)n(Cc(cc3)ccc3F)c(C)c2C1=O)=O

InChI

InChI=1S/C27H27FN4O4/c1-16(20-6-9-23-24(12-20)36-11-10-35-23)30-25(33)15-32-27(34)26-18(3)31(17(2)22(26)13-29-32)14-19-4-7-21(28)8-5-19/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,30,33)/t16-/m0/s1

InChI Key

BBTVWAKREBGXIS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14806839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.311

Distribution Coefficient, logD

2.311

Water Solubility, LogSw

-2.94

Polar Surface Area

69.385

Acid Dissociation Constant (pKa)

15.11

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

C891-1772 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • 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 C891-1772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C891-1772?
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What is the minimum amount of C891-1772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C891-1772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C891-1772
  • 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 C891-1772 available by request