C433-0354 Screening compound: 5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0354 Screening compound: 5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0354 Screening compound: 5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0354
5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

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

C433-0354

Molecular Formula

C19H18N4O2S (C19 H18 N4 O2 S)

Compound Name

5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

5-(4-methylphenyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

Cc(cc1)ccc1N(C(C1N(Cc(cc2)ccc2SC)N=NC11)=O)C1=O

InChI

InChI=1S/C19H18N4O2S/c1-12-3-7-14(8-4-12)23-18(24)16-17(19(23)25)22(21-20-16)11-13-5-9-15(26-2)10-6-13/h3-10,16-17H,11H2,1-2H3

InChI Key

UXAADHYZFGRGBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.801

Distribution Coefficient, logD

2.801

Water Solubility, LogSw

-3.07

Polar Surface Area

57.373

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.30

C433-0354 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Cardiovascular Library (22201 compounds)

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:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • 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 C433-0354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0354?
Check Price and Availability of C433-0354, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C433-0354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0354
  • 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 C433-0354 available by request