J081-0504 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0504 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0504 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J081-0504
4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-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

J081-0504

Molecular Formula

C25H20ClN7O2 (C25 H20 ClN7 O2)

Compound Name

4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

IUPAC name

4-{4-[(2-chlorophenyl)methoxy]phenyl}-1-{3-methyl-[124]triazolo[43-b]pyridazin-6-yl}-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

Cc1nnc(cc2)n1nc2-n1ncc(C(C2)c(cc3)ccc3OCc(cccc3)c3Cl)c1NC2=O

InChI

InChI=1S/C25H20ClN7O2/c1-15-29-30-22-10-11-23(31-32(15)22)33-25-20(13-27-33)19(12-24(34)28-25)16-6-8-18(9-7-16)35-14-17-4-2-3-5-21(17)26/h2-11,13,19H,12,14H2,1H3,(H,28,34)/t19-/m1/s1

InChI Key

KWPZHVYCGSLTFS-LJQANCHMSA-N

MDL Number (MFCD)

MFCD27224166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.93

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.386

Distribution Coefficient, logD

3.386

Water Solubility, LogSw

-3.67

Polar Surface Area

78.636

Acid Dissociation Constant (pKa)

11.82

Base Dissociation Constant (pKb)

4.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

J081-0504 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J081-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-0504?
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What is the minimum amount of J081-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0504
  • 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 J081-0504 available by request