M451-1887 Screening compound: N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

M451-1887 Screening compound: N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
M451-1887 Screening compound: N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M451-1887
N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]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

M451-1887

Molecular Formula

C19H19BrFN5O2S (C19 H19 BrFN5 O2 S)

Compound Name

N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

IUPAC name

N-(4-bromo-2-fluorophenyl)-2-[8-(cyclohexylsulfanyl)-3-oxo-2H3H-[124]triazolo[43-a]pyrazin-2-yl]acetamide

SMILES

O=C(CN1N=C(C(SC2CCCCC2)=NC=C2)N2C1=O)Nc(ccc(Br)c1)c1F

InChI

InChI=1S/C19H19BrFN5O2S/c20-12-6-7-15(14(21)10-12)23-16(27)11-26-19(28)25-9-8-22-18(17(25)24-26)29-13-4-2-1-3-5-13/h6-10,13H,1-5,11H2,(H,23,27)

InChI Key

ANSZBRQQPPVPGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542182

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.868

Distribution Coefficient, logD

3.865

Water Solubility, LogSw

-3.93

Polar Surface Area

62.081

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

M451-1887 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 M451-1887 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M451-1887?
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What is the minimum amount of M451-1887 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M451-1887
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M451-1887
  • 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 M451-1887 available by request