C433-0563 Screening compound: methyl 3-{[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate

C433-0563 Screening compound: methyl 3-{[5-(3,4-difluorophenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate
C433-0563 Screening compound: methyl 3-{[5-(3,4-difluorophenyl)-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 C433-0563
methyl 3-{[5-(3,4-difluorophenyl)-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

C433-0563

Molecular Formula

C20H16F2N4O5 (C20 H16 F2 N4 O5)

Compound Name

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

SMILES

COC(c(cc1)cc(CN(C2C(N3c(cc4)cc(F)c4F)=O)N=NC2C3=O)c1OC)=O

InChI

InChI=1S/C20H16F2N4O5/c1-30-15-6-3-10(20(29)31-2)7-11(15)9-25-17-16(23-24-25)18(27)26(19(17)28)12-4-5-13(21)14(22)8-12/h3-8,16-17H,9H2,1-2H3

InChI Key

ICXKDMNISLCUNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757284

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.37

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.193

Distribution Coefficient, logD

2.193

Water Solubility, LogSw

-2.74

Polar Surface Area

86.177

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

C433-0563 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • 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 C433-0563 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0563?
Check Price and Availability of C433-0563, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C433-0563 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0563
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0563
  • 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 C433-0563 available by request