J013-1812 Screening compound: 3-(4-chlorophenyl)-4-(2,6-dimethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J013-1812 Screening compound: 3-(4-chlorophenyl)-4-(2,6-dimethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J013-1812 Screening compound: 3-(4-chlorophenyl)-4-(2,6-dimethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J013-1812
3-(4-chlorophenyl)-4-(2,6-dimethoxybenzoyl)-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

J013-1812

Molecular Formula

C21H18ClN3O4 (C21 H18 ClN3 O4)

Compound Name

3-(4-chlorophenyl)-4-(2,6-dimethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

IUPAC name

3-(4-chlorophenyl)-4-(26-dimethoxybenzoyl)-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

COc1cccc(OC)c1C(C(C1)c(c(-c(cc2)ccc2Cl)n[nH]2)c2NC1=O)=O

InChI

InChI=1S/C21H18ClN3O4/c1-28-14-4-3-5-15(29-2)18(14)20(27)13-10-16(26)23-21-17(13)19(24-25-21)11-6-8-12(22)9-7-11/h3-9,13H,10H2,1-2H3,(H2,23,24,25,26)/t13-/m1/s1

InChI Key

MDZWWZDJGDBEKW-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD27217278

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.84

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.439

Distribution Coefficient, logD

2.379

Water Solubility, LogSw

-3.63

Polar Surface Area

77.623

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-3.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

J013-1812 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Digestive system
  • Nervous system
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with J013-1812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J013-1812?
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What is the minimum amount of J013-1812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J013-1812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J013-1812
  • 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 J013-1812 available by request