L861-0096 Screening compound: 2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

L861-0096 Screening compound: 2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
L861-0096 Screening compound: 2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L861-0096
2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

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

L861-0096

Molecular Formula

C22H17ClFN5O4 (C22 H17 ClFN5 O4)

Compound Name

2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

IUPAC name

2-{[(3-chloro-4-fluorophenyl)carbamoyl]methyl}-N-(4-methoxyphenyl)-3-oxo-2H3H-[124]triazolo[43-a]pyridine-6-carboxamide

SMILES

COc(cc1)ccc1NC(C(C=CC1=NN2CC(Nc(cc3)cc(Cl)c3F)=O)=CN1C2=O)=O

InChI

InChI=1S/C22H17ClFN5O4/c1-33-16-6-3-14(4-7-16)26-21(31)13-2-9-19-27-29(22(32)28(19)11-13)12-20(30)25-15-5-8-18(24)17(23)10-15/h2-11H,12H2,1H3,(H,25,30)(H,26,31)

InChI Key

KSGNMMLHOHHOFX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27481611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.359

Distribution Coefficient, logD

3.353

Water Solubility, LogSw

-3.65

Polar Surface Area

86.584

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

L861-0096 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with L861-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L861-0096?
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What is the minimum amount of L861-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L861-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L861-0096
  • 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 L861-0096 available by request