C338-0439 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamide

C338-0439 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamide
C338-0439 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0439
N-(2H-1,3-benzodioxol-5-yl)-2-[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]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

C338-0439

Molecular Formula

C19H13F2N5O5 (C19 H13 F2 N5 O5)

Compound Name

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

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-[5-(34-difluorophenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]acetamide

SMILES

O=C(CN(C1C(N2c(cc3)cc(F)c3F)=O)N=NC1C2=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C19H13F2N5O5/c20-11-3-2-10(6-12(11)21)26-18(28)16-17(19(26)29)25(24-23-16)7-15(27)22-9-1-4-13-14(5-9)31-8-30-13/h1-6,16-17H,7-8H2,(H,22,27)

InChI Key

GOEJWZSECZPHNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.34

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.447

Distribution Coefficient, logD

1.447

Water Solubility, LogSw

-2.34

Polar Surface Area

97.637

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.10

C338-0439 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

New Agro Library (44492 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
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C338-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0439?
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What is the minimum amount of C338-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0439
  • 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 C338-0439 available by request