C338-0614 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-(2,5-dimethoxyphenyl)acetamide

C338-0614 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-(2,5-dimethoxyphenyl)acetamide
C338-0614 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-(2,5-dimethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0614
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-(2,5-dimethoxyphenyl)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

C338-0614

Molecular Formula

C20H17ClFN5O5 (C20 H17 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-(2,5-dimethoxyphenyl)acetamide

IUPAC name

2-[5-(3-chloro-4-fluorophenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]-N-(25-dimethoxyphenyl)acetamide

SMILES

COc(cc1)cc(NC(CN(C2C(N3c(cc4)cc(Cl)c4F)=O)N=NC2C3=O)=O)c1OC

InChI

InChI=1S/C20H17ClFN5O5/c1-31-11-4-6-15(32-2)14(8-11)23-16(28)9-26-18-17(24-25-26)19(29)27(20(18)30)10-3-5-13(22)12(21)7-10/h3-8,17-18H,9H2,1-2H3,(H,23,28)

InChI Key

UKLHMRXQBWAAJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749829

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.84

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.524

Distribution Coefficient, logD

1.523

Water Solubility, LogSw

-2.77

Polar Surface Area

94.998

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

2.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

C338-0614 in Drug Discovery

Included in Screening Libraries

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

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 C338-0614 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0614?
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What is the minimum amount of C338-0614 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0614
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0614
  • 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 C338-0614 available by request