C338-0546 Screening compound: methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate

C338-0546 Screening compound: methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate
C338-0546 Screening compound: methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0546
methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate

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

C338-0546

Molecular Formula

C22H21N5O5 (C22 H21 N5 O5)

Compound Name

methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate

IUPAC name

methyl 4-{2-[5-(34-dimethylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]acetamido}benzoate

SMILES

Cc(cc1)c(C)cc1N(C(C1N(CC(Nc(cc2)ccc2C(OC)=O)=O)N=NC11)=O)C1=O

InChI

InChI=1S/C22H21N5O5/c1-12-4-9-16(10-13(12)2)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-7-5-14(6-8-15)22(31)32-3/h4-10,18-19H,11H2,1-3H3,(H,23,28)

InChI Key

NDWPKLAUBYQPOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08140506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.469

Distribution Coefficient, logD

2.469

Water Solubility, LogSw

-2.90

Polar Surface Area

101.696

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

C338-0546 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 C338-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0546?
Check Price and Availability of C338-0546, 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 C338-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0546
  • 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 C338-0546 available by request