J102-0406 Screening compound: benzyl 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetate

J102-0406 Screening compound: benzyl 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetate
J102-0406 Screening compound: benzyl 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound J102-0406
benzyl 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetate

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

J102-0406

Molecular Formula

C18H20N2O3 (C18 H20 N2 O3)

Compound Name

benzyl 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetate

IUPAC name

benzyl 2-{3-oxo-2H3H5H6H7H8H9H-cyclohepta[c]pyridazin-2-yl}acetate

SMILES

O=C(CN1N=C(CCCCC2)C2=CC1=O)OCc1ccccc1

InChI

InChI=1S/C18H20N2O3/c21-17-11-15-9-5-2-6-10-16(15)19-20(17)12-18(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11H,2,5-6,9-10,12-13H2

InChI Key

NFBUWJAJJNXLNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27962676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.900

Distribution Coefficient, logD

2.900

Water Solubility, LogSw

-3.19

Polar Surface Area

49.098

Acid Dissociation Constant (pKa)

17.87

Base Dissociation Constant (pKb)

-1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

J102-0406 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J102-0406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J102-0406?
Check Price and Availability of J102-0406, 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 J102-0406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J102-0406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J102-0406
  • 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 J102-0406 available by request