C338-0123 Screening compound: 2-[5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

C338-0123 Screening compound: 2-[5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
C338-0123 Screening compound: 2-[5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0123
2-[5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]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

C338-0123

Molecular Formula

C20H19N5O3S (C20 H19 N5 O3 S)

Compound Name

2-[5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

IUPAC name

2-[5-(4-methylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

SMILES

Cc(cc1)ccc1N(C(C1N(CC(Nc2cccc(SC)c2)=O)N=NC11)=O)C1=O

InChI

InChI=1S/C20H19N5O3S/c1-12-6-8-14(9-7-12)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-13-4-3-5-15(10-13)29-2/h3-10,17-18H,11H2,1-2H3,(H,21,26)

InChI Key

ITAOHVYKECGUGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.130

Distribution Coefficient, logD

2.130

Water Solubility, LogSw

-2.95

Polar Surface Area

80.522

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

C338-0123 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C338-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0123?
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What is the minimum amount of C338-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0123
  • 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 C338-0123 available by request