J081-0992 Screening compound: 3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0992 Screening compound: 3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0992 Screening compound: 3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(prop-2-yn-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J081-0992
3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-4-[3-(prop-2-yn-1-yloxy)phenyl]-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

J081-0992

Molecular Formula

C22H19N7O2 (C22 H19 N7 O2)

Compound Name

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

IUPAC name

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

SMILES

Cc(c(C(C1)c2cc(OCC#C)ccc2)c2NC1=O)nn2-c(cc1)nn2c1nnc2C

InChI

InChI=1S/C22H19N7O2/c1-4-10-31-16-7-5-6-15(11-16)17-12-20(30)23-22-21(17)13(2)26-29(22)19-9-8-18-25-24-14(3)28(18)27-19/h1,5-9,11,17H,10,12H2,2-3H3,(H,23,30)/t17-/m0/s1

InChI Key

KDKSTQKDAWGOQR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD16622953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.44

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

1.571

Distribution Coefficient, logD

1.568

Water Solubility, LogSw

-2.11

Polar Surface Area

79.180

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

5.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

J081-0992 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J081-0992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-0992?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0992
  • 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 J081-0992 available by request