C338-0582 Screening compound: 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C338-0582 Screening compound: 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
C338-0582 Screening compound: 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0582
2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-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

C338-0582

Molecular Formula

C20H15ClFN5O5 (C20 H15 ClFN5 O5)

Compound Name

2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-[5-(3-chloro-4-fluorophenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

O=C(CN(C1C(N2c(cc3)cc(Cl)c3F)=O)N=NC1C2=O)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C20H15ClFN5O5/c21-12-8-11(2-3-13(12)22)27-19(29)17-18(20(27)30)26(25-24-17)9-16(28)23-10-1-4-14-15(7-10)32-6-5-31-14/h1-4,7-8,17-18H,5-6,9H2,(H,23,28)

InChI Key

VDYQLVDKAIFZDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07656042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.82

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

0.813

Distribution Coefficient, logD

0.813

Water Solubility, LogSw

-2.70

Polar Surface Area

96.345

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

C338-0582 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 C338-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0582?
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What is the minimum amount of C338-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0582
  • 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 C338-0582 available by request