J102-0399 Screening compound: 2-[(3-bromophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one

J102-0399 Screening compound: 2-[(3-bromophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one
J102-0399 Screening compound: 2-[(3-bromophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J102-0399
2-[(3-bromophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one

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

J102-0399

Molecular Formula

C16H17BrN2O (C16 H17 BrN2 O)

Compound Name

2-[(3-bromophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one

IUPAC name

2-[(3-bromophenyl)methyl]-2H3H5H6H7H8H9H-cyclohepta[c]pyridazin-3-one

SMILES

O=C1N(Cc2cccc(Br)c2)N=C(CCCCC2)C2=C1

InChI

InChI=1S/C16H17BrN2O/c17-14-7-4-5-12(9-14)11-19-16(20)10-13-6-2-1-3-8-15(13)18-19/h4-5,7,9-10H,1-3,6,8,11H2

InChI Key

XHTUKTMYGOCLJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27962674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.23

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.760

Distribution Coefficient, logD

3.760

Water Solubility, LogSw

-3.97

Polar Surface Area

28.564

Acid Dissociation Constant (pKa)

22.98

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

J102-0399 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J102-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J102-0399?
Check Price and Availability of J102-0399, 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 J102-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J102-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J102-0399
  • 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 J102-0399 available by request