C433-0617 Screening compound: methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

C433-0617 Screening compound: methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate
C433-0617 Screening compound: methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0617
methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

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

C433-0617

Molecular Formula

C22H22N4O7 (C22 H22 N4 O7)

Compound Name

methyl 3-{[5-(3,4-dimethoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

IUPAC name

methyl 3-{[5-(34-dimethoxyphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]methyl}-4-methoxybenzoate

SMILES

COC(c(cc1)cc(CN(C2C(N3c(cc4)cc(OC)c4OC)=O)N=NC2C3=O)c1OC)=O

InChI

InChI=1S/C22H22N4O7/c1-30-15-7-5-12(22(29)33-4)9-13(15)11-25-19-18(23-24-25)20(27)26(21(19)28)14-6-8-16(31-2)17(10-14)32-3/h5-10,18-19H,11H2,1-4H3

InChI Key

JEHZWFJOCDLNOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.483

Distribution Coefficient, logD

1.483

Water Solubility, LogSw

-2.20

Polar Surface Area

101.438

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.80

C433-0617 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 C433-0617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0617?
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What is the minimum amount of C433-0617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0617
  • 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 C433-0617 available by request