J081-0857 Screening compound: 3-methyl-4-[3-(prop-2-yn-1-yloxy)phenyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

J081-0857 Screening compound: 3-methyl-4-[3-(prop-2-yn-1-yloxy)phenyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
J081-0857 Screening compound: 3-methyl-4-[3-(prop-2-yn-1-yloxy)phenyl]-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 J081-0857
3-methyl-4-[3-(prop-2-yn-1-yloxy)phenyl]-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

J081-0857

Molecular Formula

C21H17N7O2 (C21 H17 N7 O2)

Compound Name

3-methyl-4-[3-(prop-2-yn-1-yloxy)phenyl]-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-[3-(prop-2-yn-1-yloxy)phenyl]-1-{[124]triazolo[43-b]pyridazin-6-yl}-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

Cc(c(C(C1)c2cc(OCC#C)ccc2)c2NC1=O)nn2-c(cc1)nn2c1nnc2

InChI

InChI=1S/C21H17N7O2/c1-3-9-30-15-6-4-5-14(10-15)16-11-19(29)23-21-20(16)13(2)25-28(21)18-8-7-17-24-22-12-27(17)26-18/h1,4-8,10,12,16H,9,11H2,2H3,(H,23,29)/t16-/m0/s1

InChI Key

BHVFLZVMHZAPLR-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15080076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.555

Distribution Coefficient, logD

1.553

Water Solubility, LogSw

-2.13

Polar Surface Area

79.054

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

4.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

J081-0857 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J081-0857 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J081-0857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J081-0857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J081-0857
  • 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 J081-0857 available by request