M113-0654 Screening compound: 8-(morpholine-4-sulfonyl)-2-(propan-2-yl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

M113-0654 Screening compound: 8-(morpholine-4-sulfonyl)-2-(propan-2-yl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
M113-0654 Screening compound: 8-(morpholine-4-sulfonyl)-2-(propan-2-yl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M113-0654
8-(morpholine-4-sulfonyl)-2-(propan-2-yl)-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

M113-0654

Molecular Formula

C13H18N4O4S (C13 H18 N4 O4 S)

Compound Name

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

IUPAC name

8-(morpholine-4-sulfonyl)-2-(propan-2-yl)-2H3H-[124]triazolo[43-a]pyridin-3-one

SMILES

CC(C)N1N=C(C(S(N2CCOCC2)(=O)=O)=CC=C2)N2C1=O

InChI

InChI=1S/C13H18N4O4S/c1-10(2)17-13(18)16-5-3-4-11(12(16)14-17)22(19,20)15-6-8-21-9-7-15/h3-5,10H,6-9H2,1-2H3

InChI Key

VEZOROJQKPIJEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27497493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.783

Distribution Coefficient, logD

0.783

Water Solubility, LogSw

-1.37

Polar Surface Area

70.105

Acid Dissociation Constant (pKa)

22.86

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.80

M113-0654 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with M113-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M113-0654?
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What is the minimum amount of M113-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M113-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M113-0654
  • 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 M113-0654 available by request