E854-1253 Screening compound: 2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}-N-[(thiophen-2-yl)methyl]propanamide

E854-1253 Screening compound: 2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}-N-[(thiophen-2-yl)methyl]propanamide
E854-1253 Screening compound: 2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}-N-[(thiophen-2-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E854-1253
2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-d]pyridazin-6-yl}-N-[(thiophen-2-yl)methyl]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

E854-1253

Molecular Formula

C21H21N5O2S (C21 H21 N5 O2 S)

Compound Name

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

IUPAC name

2-{34-dimethyl-7-oxo-2-phenyl-2H6H7H-pyrazolo[34-d]pyridazin-6-yl}-N-[(thiophen-2-yl)methyl]propanamide

SMILES

CC(C(NCc1cccs1)=O)N1N=C(C)c2c(C)n(-c3ccccc3)nc2C1=O

InChI

InChI=1S/C21H21N5O2S/c1-13-18-14(2)25(16-8-5-4-6-9-16)24-19(18)21(28)26(23-13)15(3)20(27)22-12-17-10-7-11-29-17/h4-11,15H,12H2,1-3H3,(H,22,27)/t15-/m0/s1

InChI Key

CTVIPPJXAMISFD-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14922815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.628

Distribution Coefficient, logD

2.628

Water Solubility, LogSw

-2.95

Polar Surface Area

65.579

Acid Dissociation Constant (pKa)

14.15

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

E854-1253 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Proteases Annotated Library (2868 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 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
Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E854-1253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E854-1253?
Check Price and Availability of E854-1253, 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 E854-1253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E854-1253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E854-1253
  • 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 E854-1253 available by request