L861-0450 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

L861-0450 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
L861-0450 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L861-0450
2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-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

L861-0450

Molecular Formula

C23H19N5O5 (C23 H19 N5 O5)

Compound Name

2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

IUPAC name

2-{[(2H-13-benzodioxol-5-yl)carbamoyl]methyl}-N-benzyl-3-oxo-2H3H-[124]triazolo[43-a]pyridine-6-carboxamide

SMILES

O=C(CN1N=C(C=CC(C(NCc2ccccc2)=O)=C2)N2C1=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C23H19N5O5/c29-21(25-17-7-8-18-19(10-17)33-14-32-18)13-28-23(31)27-12-16(6-9-20(27)26-28)22(30)24-11-15-4-2-1-3-5-15/h1-10,12H,11,13-14H2,(H,24,30)(H,25,29)

InChI Key

VHVCWRPFOZQJTG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16635236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.141

Distribution Coefficient, logD

2.140

Water Solubility, LogSw

-2.95

Polar Surface Area

97.478

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

L861-0450 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with L861-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L861-0450?
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What is the minimum amount of L861-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L861-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L861-0450
  • 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 L861-0450 available by request