C338-0564 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-fluorophenyl)acetamide

C338-0564 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-fluorophenyl)acetamide
C338-0564 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-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0564
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-fluorophenyl)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

C338-0564

Molecular Formula

C18H12ClF2N5O3 (C18 H12 ClF2 N5 O3)

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-fluorophenyl)acetamide

IUPAC name

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

SMILES

O=C(CN(C1C(N2c(cc3)cc(Cl)c3F)=O)N=NC1C2=O)Nc(cccc1)c1F

InChI

InChI=1S/C18H12ClF2N5O3/c19-10-7-9(5-6-11(10)20)26-17(28)15-16(18(26)29)25(24-23-15)8-14(27)22-13-4-2-1-3-12(13)21/h1-7,15-16H,8H2,(H,22,27)

InChI Key

QOMFXOYDTLUOOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.77

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.621

Distribution Coefficient, logD

1.620

Water Solubility, LogSw

-2.69

Polar Surface Area

79.824

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.70

C338-0564 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 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
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C338-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0564?
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What is the minimum amount of C338-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0564
  • 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 C338-0564 available by request