J081-0853 Screening compound: 3-methyl-4-[4-(propan-2-yl)phenyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0853 Screening compound: 3-methyl-4-[4-(propan-2-yl)phenyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0853 Screening compound: 3-methyl-4-[4-(propan-2-yl)phenyl]-1-{[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 J081-0853
3-methyl-4-[4-(propan-2-yl)phenyl]-1-{[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

J081-0853

Molecular Formula

C21H21N7O (C21 H21 N7 O)

Compound Name

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

IUPAC name

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

SMILES

CC(C)c1ccc(C(CC(N2)=O)c3c2n(-c(cc2)nn4c2nnc4)nc3C)cc1

InChI

InChI=1S/C21H21N7O/c1-12(2)14-4-6-15(7-5-14)16-10-19(29)23-21-20(16)13(3)25-28(21)18-9-8-17-24-22-11-27(17)26-18/h4-9,11-12,16H,10H2,1-3H3,(H,23,29)/t16-/m0/s1

InChI Key

WBSOOVZYDMFLIJ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15080073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.738

Distribution Coefficient, logD

2.737

Water Solubility, LogSw

-3.06

Polar Surface Area

71.636

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

4.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

J081-0853 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J081-0853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-0853?
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What is the minimum amount of J081-0853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0853
  • 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 J081-0853 available by request