J081-0164 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0164 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0164 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J081-0164
1-(1,3-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-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

J081-0164

Molecular Formula

C24H22N4O3S (C24 H22 N4 O3 S)

Compound Name

1-(1,3-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

IUPAC name

1-(13-benzothiazol-2-yl)-4-[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]-3-methyl-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

Cc(c(C(C1)c(cccc2OC)c2OCC=C)c2NC1=O)nn2-c1nc(cccc2)c2s1

InChI

InChI=1S/C24H22N4O3S/c1-4-12-31-22-15(8-7-10-18(22)30-3)16-13-20(29)26-23-21(16)14(2)27-28(23)24-25-17-9-5-6-11-19(17)32-24/h4-11,16H,1,12-13H2,2-3H3,(H,26,29)/t16-/m0/s1

InChI Key

OITFJCVFCASPNK-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27224120

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.550

Distribution Coefficient, logD

4.548

Water Solubility, LogSw

-4.45

Polar Surface Area

63.848

Acid Dissociation Constant (pKa)

11.21

Base Dissociation Constant (pKb)

5.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.80

J081-0164 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J081-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-0164?
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What is the minimum amount of J081-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0164
  • 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 J081-0164 available by request