E854-5087 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

E854-5087 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
E854-5087 Screening compound: 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E854-5087
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]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

E854-5087

Molecular Formula

C23H25N5O2S (C23 H25 N5 O2 S)

Compound Name

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

IUPAC name

2-[34-dimethyl-2-(4-methylphenyl)-7-oxo-2H6H7H-pyrazolo[34-d]pyridazin-6-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

SMILES

CC(C(NCCc1cccs1)=O)N1N=C(C)c2c(C)n(-c3ccc(C)cc3)nc2C1=O

InChI

InChI=1S/C23H25N5O2S/c1-14-7-9-18(10-8-14)27-16(3)20-15(2)25-28(23(30)21(20)26-27)17(4)22(29)24-12-11-19-6-5-13-31-19/h5-10,13,17H,11-12H2,1-4H3,(H,24,29)/t17-/m0/s1

InChI Key

AHHKYZOLGMQZAZ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14923116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.330

Distribution Coefficient, logD

3.330

Water Solubility, LogSw

-3.67

Polar Surface Area

65.420

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

1.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

E854-5087 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

CNS targets activity set (6557 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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 E854-5087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E854-5087?
Check Price and Availability of E854-5087, 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 E854-5087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E854-5087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E854-5087
  • 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 E854-5087 available by request