M113-0687 Screening compound: 2-[(2H-1,3-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

M113-0687 Screening compound: 2-[(2H-1,3-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
M113-0687 Screening compound: 2-[(2H-1,3-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M113-0687
2-[(2H-1,3-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-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

M113-0687

Molecular Formula

C18H18N4O6S (C18 H18 N4 O6 S)

Compound Name

2-[(2H-1,3-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

IUPAC name

2-[(2H-13-benzodioxol-5-yl)methyl]-8-(morpholine-4-sulfonyl)-2H3H-[124]triazolo[43-a]pyridin-3-one

SMILES

O=C1N(C=CC=C2S(N3CCOCC3)(=O)=O)C2=NN1Cc(cc1)cc2c1OCO2

InChI

InChI=1S/C18H18N4O6S/c23-18-21-5-1-2-16(29(24,25)20-6-8-26-9-7-20)17(21)19-22(18)11-13-3-4-14-15(10-13)28-12-27-14/h1-5,10H,6-9,11-12H2

InChI Key

LYOWGVNYRVYQPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27497508

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.128

Distribution Coefficient, logD

1.128

Water Solubility, LogSw

-2.45

Polar Surface Area

88.036

Acid Dissociation Constant (pKa)

23.70

Base Dissociation Constant (pKb)

-3.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

M113-0687 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with M113-0687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M113-0687?
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What is the minimum amount of M113-0687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M113-0687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M113-0687
  • 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 M113-0687 available by request