E854-3513 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

E854-3513 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methyl-2-furyl)methyl]acetamide
E854-3513 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methyl-2-furyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E854-3513
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methyl-2-furyl)methyl]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

E854-3513

Molecular Formula

C22H23N5O3 (C22 H23 N5 O3)

Compound Name

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

IUPAC name

n/a

SMILES

Cc1ccc(CNC(CN2N=C(C)c3c(C)n(-c4ccc(C)cc4)nc3C2=O)=O)o1

InChI

InChI=1S/C22H23N5O3/c1-13-5-8-17(9-6-13)27-16(4)20-15(3)24-26(22(29)21(20)25-27)12-19(28)23-11-18-10-7-14(2)30-18/h5-10H,11-12H2,1-4H3,(H,23,28)

InChI Key

ZAYKSICTHCXDIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14923088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.46

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

3.045

Distribution Coefficient, logD

3.045

Water Solubility, LogSw

-3.20

Polar Surface Area

73.077

Acid Dissociation Constant (pKa)

13.42

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

E854-3513 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 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
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with E854-3513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E854-3513?
Check Price and Availability of E854-3513, 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 E854-3513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E854-3513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E854-3513
  • 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 E854-3513 available by request