J081-0838 Screening compound: 3-methyl-4-(naphthalen-1-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0838 Screening compound: 3-methyl-4-(naphthalen-1-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0838 Screening compound: 3-methyl-4-(naphthalen-1-yl)-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 J081-0838
3-methyl-4-(naphthalen-1-yl)-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

J081-0838

Molecular Formula

C22H17N7O (C22 H17 N7 O)

Compound Name

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

SMILES

Cc(c(C(C1)c2cccc3ccccc23)c2NC1=O)nn2-c(cc1)nn2c1nnc2

InChI

InChI=1S/C22H17N7O/c1-13-21-17(16-8-4-6-14-5-2-3-7-15(14)16)11-20(30)24-22(21)29(26-13)19-10-9-18-25-23-12-28(18)27-19/h2-10,12,17H,11H2,1H3,(H,24,30)/t17-/m0/s1

InChI Key

SMMDEMXZHNSMAZ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15080071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.568

Distribution Coefficient, logD

2.567

Water Solubility, LogSw

-3.16

Polar Surface Area

71.364

Acid Dissociation Constant (pKa)

10.65

Base Dissociation Constant (pKb)

4.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.60

J081-0838 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J081-0838 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-0838?
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What is the minimum amount of J081-0838 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0838
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0838
  • 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 J081-0838 available by request