J102-0004 Screening compound: 2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid

J102-0004 Screening compound: 2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid
J102-0004 Screening compound: 2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J102-0004
2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid

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

J102-0004

Molecular Formula

C14H19N3O4 (C14 H19 N3 O4)

Compound Name

2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid

IUPAC name

(2S)-2-(2-{3-oxo-2H3H5H6H7H8H9H-cyclohepta[c]pyridazin-2-yl}acetamido)propanoic acid

SMILES

C[C@@H](C(O)=O)NC(CN1N=C(CCCCC2)C2=CC1=O)=O

InChI

InChI=1S/C14H19N3O4/c1-9(14(20)21)15-12(18)8-17-13(19)7-10-5-3-2-4-6-11(10)16-17/h7,9H,2-6,8H2,1H3,(H,15,18)(H,20,21)/t9-/m0/s1

InChI Key

XWBVEHNMCDTXOD-VIFPVBQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

293.32

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.206

Distribution Coefficient, logD

-3.897

Water Solubility, LogSw

-0.92

Polar Surface Area

80.878

Acid Dissociation Constant (pKa)

3.71

Base Dissociation Constant (pKb)

-0.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

J102-0004 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Arginase Targeted Library (2009 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with J102-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J102-0004?
Check Price and Availability of J102-0004, 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 J102-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J102-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J102-0004
  • 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 J102-0004 available by request