C433-0440 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0440 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0440 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-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 C433-0440
1-benzyl-5-(4-ethoxyphenyl)-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

C433-0440

Molecular Formula

C19H18N4O3 (C19 H18 N4 O3)

Compound Name

1-benzyl-5-(4-ethoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

1-benzyl-5-(4-ethoxyphenyl)-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

CCOc(cc1)ccc1N(C(C1N(Cc2ccccc2)N=NC11)=O)C1=O

InChI

InChI=1S/C19H18N4O3/c1-2-26-15-10-8-14(9-11-15)23-18(24)16-17(19(23)25)22(21-20-16)12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3

InChI Key

VKVRKORTRNWXTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.38

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

2.027

Distribution Coefficient, logD

2.027

Water Solubility, LogSw

-2.29

Polar Surface Area

64.496

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.30

C433-0440 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 C433-0440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0440?
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What is the minimum amount of C433-0440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0440
  • 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 C433-0440 available by request