J013-1801 Screening compound: 4-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J013-1801 Screening compound: 4-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J013-1801 Screening compound: 4-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J013-1801
4-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-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

J013-1801

Molecular Formula

C21H17N3O4 (C21 H17 N3 O4)

Compound Name

4-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

IUPAC name

4-(2H-13-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

Cc(cc1)ccc1-c1n[nH]c(NC(C2)=O)c1C2C(c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C21H17N3O4/c1-11-2-4-12(5-3-11)19-18-14(9-17(25)22-21(18)24-23-19)20(26)13-6-7-15-16(8-13)28-10-27-15/h2-8,14H,9-10H2,1H3,(H2,22,23,24,25)/t14-/m0/s1

InChI Key

SNNHAZDETABXQL-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD27217273

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.980

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-3.22

Polar Surface Area

79.478

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-2.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

J013-1801 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

KRAS-Targeted Library (16000 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J013-1801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J013-1801?
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What is the minimum amount of J013-1801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J013-1801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J013-1801
  • 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 J013-1801 available by request