E854-6461 Screening compound: 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

E854-6461 Screening compound: 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
E854-6461 Screening compound: 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E854-6461
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

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

E854-6461

Molecular Formula

C28H31N5O2 (C28 H31 N5 O2)

Compound Name

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

IUPAC name

4-[34-dimethyl-2-(4-methylphenyl)-7-oxo-2H6H7H-pyrazolo[34-d]pyridazin-6-yl]-N-(1234-tetrahydronaphthalen-1-yl)butanamide

SMILES

Cc(n(-c1ccc(C)cc1)nc12)c2C(C)=NN(CCCC(NC(CCC2)c3c2cccc3)=O)C1=O

InChI

InChI=1S/C28H31N5O2/c1-18-13-15-22(16-14-18)33-20(3)26-19(2)30-32(28(35)27(26)31-33)17-7-12-25(34)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-5,8,10,13-16,24H,6-7,9,11-12,17H2,1-3H3,(H,29,34)/t24-/m0/s1

InChI Key

LERZGUYIGRNWAG-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14923190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.59

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

3.940

Distribution Coefficient, logD

3.940

Water Solubility, LogSw

-4.08

Polar Surface Area

65.636

Acid Dissociation Constant (pKa)

12.02

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

E854-6461 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 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 E854-6461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E854-6461?
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What is the minimum amount of E854-6461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E854-6461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E854-6461
  • 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 E854-6461 available by request