J081-1600 Screening compound: 4-[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-1600 Screening compound: 4-[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-1600 Screening compound: 4-[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J081-1600
4-[3-ethoxy-4-(prop-2-yn-1-yloxy)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-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

J081-1600

Molecular Formula

C25H22N4O4S (C25 H22 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc(C(CC(N1)=O)c2c1n(-c1nc(ccc(OC)c3)c3s1)nc2)cc1)c1OCC#C

InChI

InChI=1S/C25H22N4O4S/c1-4-10-33-20-9-6-15(11-21(20)32-5-2)17-13-23(30)28-24-18(17)14-26-29(24)25-27-19-8-7-16(31-3)12-22(19)34-25/h1,6-9,11-12,14,17H,5,10,13H2,2-3H3,(H,28,30)/t17-/m0/s1

InChI Key

OMJZIJCCNWNYBJ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15080144

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.208

Distribution Coefficient, logD

4.202

Water Solubility, LogSw

-4.24

Polar Surface Area

70.532

Acid Dissociation Constant (pKa)

12.29

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

J081-1600 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J081-1600 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J081-1600?
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What is the minimum amount of J081-1600 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-1600
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-1600
  • 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 J081-1600 available by request