C433-0512 Screening compound: 1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0512 Screening compound: 1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0512 Screening compound: 1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0512
1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

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

C433-0512

Molecular Formula

C20H20N4O3 (C20 H20 N4 O3)

Compound Name

1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

1-[(4-ethylphenyl)methyl]-5-(4-methoxyphenyl)-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

CCc1ccc(CN(C2C(N3c(cc4)ccc4OC)=O)N=NC2C3=O)cc1

InChI

InChI=1S/C20H20N4O3/c1-3-13-4-6-14(7-5-13)12-23-18-17(21-22-23)19(25)24(20(18)26)15-8-10-16(27-2)11-9-15/h4-11,17-18H,3,12H2,1-2H3

InChI Key

KQUZKUDZMFKZDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.572

Distribution Coefficient, logD

2.571

Water Solubility, LogSw

-2.62

Polar Surface Area

64.916

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

C433-0512 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 C433-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0512?
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What is the minimum amount of C433-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0512
  • 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 C433-0512 available by request