C549-0863 Screening compound: 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxamide

C549-0863 Screening compound: 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
C549-0863 Screening compound: 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C549-0863
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxamide

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

C549-0863

Molecular Formula

C18H18BrN5O2S (C18 H18 BrN5 O2 S)

Compound Name

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxamide

IUPAC name

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1H-123-triazole-4-carboxamide

SMILES

COc(cc1)c(Cn2nnc(C(Nc3cc(SC)ccc3)=O)c2N)cc1Br

InChI

InChI=1S/C18H18BrN5O2S/c1-26-15-7-6-12(19)8-11(15)10-24-17(20)16(22-23-24)18(25)21-13-4-3-5-14(9-13)27-2/h3-9H,10,20H2,1-2H3,(H,21,25)

InChI Key

AMWKBBWBCIQBHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14770102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.324

Distribution Coefficient, logD

3.324

Water Solubility, LogSw

-3.65

Polar Surface Area

76.918

Acid Dissociation Constant (pKa)

12.22

Base Dissociation Constant (pKb)

-2.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C549-0863 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C549-0863 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C549-0863?
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What is the minimum amount of C549-0863 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C549-0863
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C549-0863
  • 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 C549-0863 available by request