M451-1779 Screening compound: 2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,5-difluorophenyl)acetamide

M451-1779 Screening compound: 2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,5-difluorophenyl)acetamide
M451-1779 Screening compound: 2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,5-difluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M451-1779
2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,5-difluorophenyl)acetamide

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

M451-1779

Molecular Formula

C20H14ClF2N5O2S (C20 H14 ClF2 N5 O2 S)

Compound Name

2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,5-difluorophenyl)acetamide

IUPAC name

2-(8-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H3H-[124]triazolo[43-a]pyrazin-2-yl)-N-(25-difluorophenyl)acetamide

SMILES

O=C(CN1N=C(C(SCc(cc2)ccc2Cl)=NC=C2)N2C1=O)Nc(cc(cc1)F)c1F

InChI

InChI=1S/C20H14ClF2N5O2S/c21-13-3-1-12(2-4-13)11-31-19-18-26-28(20(30)27(18)8-7-24-19)10-17(29)25-16-9-14(22)5-6-15(16)23/h1-9H,10-11H2,(H,25,29)

InChI Key

HAXWSLBDHDXKMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20736872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.126

Distribution Coefficient, logD

3.123

Water Solubility, LogSw

-3.48

Polar Surface Area

61.889

Acid Dissociation Constant (pKa)

9.57

Base Dissociation Constant (pKb)

-1.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

M451-1779 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with M451-1779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M451-1779?
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What is the minimum amount of M451-1779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M451-1779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M451-1779
  • 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 M451-1779 available by request