C338-0452 Screening compound: ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate

C338-0452 Screening compound: ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamido}benzoate
C338-0452 Screening compound: ethyl 2-{2-[5-(3,4-difluorophenyl)-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 C338-0452
ethyl 2-{2-[5-(3,4-difluorophenyl)-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

C338-0452

Molecular Formula

C21H17F2N5O5 (C21 H17 F2 N5 O5)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cccc1)c1NC(CN(C1C(N2c(cc3)cc(F)c3F)=O)N=NC1C2=O)=O)=O

InChI

InChI=1S/C21H17F2N5O5/c1-2-33-21(32)12-5-3-4-6-15(12)24-16(29)10-27-18-17(25-26-27)19(30)28(20(18)31)11-7-8-13(22)14(23)9-11/h3-9,17-18H,2,10H2,1H3,(H,24,29)

InChI Key

WRUIBFRMSNSWCK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07656028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.39

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

1.882

Distribution Coefficient, logD

1.867

Water Solubility, LogSw

-2.94

Polar Surface Area

100.578

Acid Dissociation Constant (pKa)

8.86

Base Dissociation Constant (pKb)

-1.68

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.80

C338-0452 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Targeted Diversity Library (40567 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 C338-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0452?
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What is the minimum amount of C338-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0452
  • 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 C338-0452 available by request