M113-1642 Screening compound: tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

M113-1642 Screening compound: tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
M113-1642 Screening compound: tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound M113-1642
tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

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

M113-1642

Molecular Formula

C22H26FN5O5S (C22 H26 FN5 O5 S)

Compound Name

tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

IUPAC name

tert-butyl 2-(8-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}-3-oxo-2H3H-[124]triazolo[43-a]pyridin-2-yl)acetate

SMILES

CC(C)(C)OC(CN1N=C(C(S(N(CC2)CCN2c(cc2)ccc2F)(=O)=O)=CC=C2)N2C1=O)=O

InChI

InChI=1S/C22H26FN5O5S/c1-22(2,3)33-19(29)15-28-21(30)27-10-4-5-18(20(27)24-28)34(31,32)26-13-11-25(12-14-26)17-8-6-16(23)7-9-17/h4-10H,11-15H2,1-3H3

InChI Key

FMDRWJLAHMZTMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22591901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.591

Distribution Coefficient, logD

2.591

Water Solubility, LogSw

-2.91

Polar Surface Area

85.812

Acid Dissociation Constant (pKa)

19.93

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

M113-1642 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 M113-1642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M113-1642?
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What is the minimum amount of M113-1642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M113-1642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M113-1642
  • 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 M113-1642 available by request