C891-1806 Screening compound: 2-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one

C891-1806 Screening compound: 2-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
C891-1806 Screening compound: 2-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C891-1806
2-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one

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

C891-1806

Molecular Formula

C24H27FN4O4 (C24 H27 FN4 O4)

Compound Name

2-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one

IUPAC name

2-(2-{14-dioxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)-6-[(2-fluorophenyl)methyl]-57-dimethyl-1H2H6H-pyrrolo[34-d]pyridazin-1-one

SMILES

Cc1c(C=NN(CC(N(CC2)CCC22OCCO2)=O)C2=O)c2c(C)n1Cc(cccc1)c1F

InChI

InChI=1S/C24H27FN4O4/c1-16-19-13-26-29(15-21(30)27-9-7-24(8-10-27)32-11-12-33-24)23(31)22(19)17(2)28(16)14-18-5-3-4-6-20(18)25/h3-6,13H,7-12,14-15H2,1-2H3

InChI Key

PLJHLNTZKBHZFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.493

Distribution Coefficient, logD

1.493

Water Solubility, LogSw

-2.03

Polar Surface Area

60.757

Acid Dissociation Constant (pKa)

18.24

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

C891-1806 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C891-1806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C891-1806?
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What is the minimum amount of C891-1806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C891-1806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C891-1806
  • 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 C891-1806 available by request