C338-0005 Screening compound: N-(4-chlorophenyl)-2-{4,6-dioxo-5-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl}acetamide

C338-0005 Screening compound: N-(4-chlorophenyl)-2-{4,6-dioxo-5-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl}acetamide
C338-0005 Screening compound: N-(4-chlorophenyl)-2-{4,6-dioxo-5-phenyl-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 C338-0005
N-(4-chlorophenyl)-2-{4,6-dioxo-5-phenyl-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

C338-0005

Molecular Formula

C18H14ClN5O3 (C18 H14 ClN5 O3)

Compound Name

N-(4-chlorophenyl)-2-{4,6-dioxo-5-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl}acetamide

IUPAC name

N-(4-chlorophenyl)-2-{46-dioxo-5-phenyl-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl}acetamide

SMILES

O=C(CN(C1C(N2c3ccccc3)=O)N=NC1C2=O)Nc(cc1)ccc1Cl

InChI

InChI=1S/C18H14ClN5O3/c19-11-6-8-12(9-7-11)20-14(25)10-23-16-15(21-22-23)17(26)24(18(16)27)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,20,25)

InChI Key

PNMSBRCXOZDXTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04049536

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.79

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

1.719

Distribution Coefficient, logD

1.719

Water Solubility, LogSw

-2.66

Polar Surface Area

80.522

Acid Dissociation Constant (pKa)

10.97

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.70

C338-0005 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 C338-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0005?
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What is the minimum amount of C338-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0005
  • 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 C338-0005 available by request