J102-0098 Screening compound: methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)-1,3-thiazole-4-carboxylate

J102-0098 Screening compound: methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)-1,3-thiazole-4-carboxylate
J102-0098 Screening compound: methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)-1,3-thiazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound J102-0098
methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)-1,3-thiazole-4-carboxylate

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

J102-0098

Molecular Formula

C20H26N4O4S (C20 H26 N4 O4 S)

Compound Name

methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetamido)-1,3-thiazole-4-carboxylate

IUPAC name

methyl 5-(2-methylpropyl)-2-(2-{3-oxo-2H3H5H6H7H8H9H-cyclohepta[c]pyridazin-2-yl}acetamido)-13-thiazole-4-carboxylate

SMILES

CC(C)Cc1c(C(OC)=O)nc(NC(CN2N=C(CCCCC3)C3=CC2=O)=O)s1

InChI

InChI=1S/C20H26N4O4S/c1-12(2)9-15-18(19(27)28-3)22-20(29-15)21-16(25)11-24-17(26)10-13-7-5-4-6-8-14(13)23-24/h10,12H,4-9,11H2,1-3H3,(H,21,22,25)

InChI Key

RWQRMYABYZAFLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD23137320

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.715

Distribution Coefficient, logD

3.693

Water Solubility, LogSw

-3.96

Polar Surface Area

83.704

Acid Dissociation Constant (pKa)

8.70

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

J102-0098 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 J102-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J102-0098?
Check Price and Availability of J102-0098, 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 J102-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J102-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J102-0098
  • 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 J102-0098 available by request