C338-0228 Screening compound: ethyl 4-{2-[5-(4-bromophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate

C338-0228 Screening compound: ethyl 4-{2-[5-(4-bromophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate
C338-0228 Screening compound: ethyl 4-{2-[5-(4-bromophenyl)-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 C338-0228
ethyl 4-{2-[5-(4-bromophenyl)-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

C338-0228

Molecular Formula

C21H18BrN5O5 (C21 H18 BrN5 O5)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1NC(CN(C1C(N2c(cc3)ccc3Br)=O)N=NC1C2=O)=O)=O

InChI

InChI=1S/C21H18BrN5O5/c1-2-32-21(31)12-3-7-14(8-4-12)23-16(28)11-26-18-17(24-25-26)19(29)27(20(18)30)15-9-5-13(22)6-10-15/h3-10,17-18H,2,11H2,1H3,(H,23,28)

InChI Key

XWHAOADMAGLZGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08568822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.31

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.681

Distribution Coefficient, logD

2.681

Water Solubility, LogSw

-2.89

Polar Surface Area

101.276

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.80

C338-0228 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 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 C338-0228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0228?
Check Price and Availability of C338-0228, 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 C338-0228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0228
  • 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 C338-0228 available by request