E854-1245 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}propanamide

E854-1245 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}propanamide
E854-1245 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E854-1245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}propanamide

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

E854-1245

Molecular Formula

C24H23N5O4 (C24 H23 N5 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}propanamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{34-dimethyl-7-oxo-2-phenyl-2H6H7H-pyrazolo[34-d]pyridazin-6-yl}propanamide

SMILES

CC(C(Nc(cc1)cc2c1OCCO2)=O)N1N=C(C)c2c(C)n(-c3ccccc3)nc2C1=O

InChI

InChI=1S/C24H23N5O4/c1-14-21-15(2)28(18-7-5-4-6-8-18)27-22(21)24(31)29(26-14)16(3)23(30)25-17-9-10-19-20(13-17)33-12-11-32-19/h4-10,13,16H,11-12H2,1-3H3,(H,25,30)/t16-/m0/s1

InChI Key

INAXKLANBNKXES-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14922813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.096

Distribution Coefficient, logD

2.096

Water Solubility, LogSw

-3.00

Polar Surface Area

79.061

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

E854-1245 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E854-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E854-1245?
Check Price and Availability of E854-1245, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E854-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E854-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E854-1245
  • 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 E854-1245 available by request