C338-0385 Screening compound: 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C338-0385 Screening compound: 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
C338-0385 Screening compound: 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C338-0385
2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[(4-methylphenyl)methyl]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

C338-0385

Molecular Formula

C21H20ClN5O4 (C21 H20 ClN5 O4)

Compound Name

2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

IUPAC name

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

SMILES

Cc1ccc(CNC(CN(C2C(N3c(cc4)cc(Cl)c4OC)=O)N=NC2C3=O)=O)cc1

InChI

InChI=1S/C21H20ClN5O4/c1-12-3-5-13(6-4-12)10-23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)14-7-8-16(31-2)15(22)9-14/h3-9,18-19H,10-11H2,1-2H3,(H,23,28)

InChI Key

OVWBGISCGRDQHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.87

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.622

Distribution Coefficient, logD

1.622

Water Solubility, LogSw

-2.74

Polar Surface Area

89.474

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

C338-0385 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 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
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Proteases
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C338-0385 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C338-0385?
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What is the minimum amount of C338-0385 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C338-0385
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C338-0385
  • 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 C338-0385 available by request