C433-0671 Screening compound: methyl 3-{[5-(3,4-dimethylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazol-1-yl]methyl}-4-methoxybenzoate
Chemical Structure Depiction of ChemDiv screening compound C433-0671
methyl 3-{[5-(3,4-dimethylphenyl)-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
C433-0671
Molecular Formula
C22H22N4O5 (C22 H22 N4 O5)
Compound Name
methyl 3-{[5-(3,4-dimethylphenyl)-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-dimethylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazol-1-yl]methyl}-4-methoxybenzoate
SMILES
Cc(cc1)c(C)cc1N(C(C1N(Cc(cc(cc2)C(OC)=O)c2OC)N=NC11)=O)C1=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
422.44
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
2.958
Distribution Coefficient, logD
2.958
Water Solubility, LogSw
-3.03
Polar Surface Area
86.177
Acid Dissociation Constant (pKa)
10.79
Base Dissociation Constant (pKb)
-0.82
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
31.80
C433-0671 in Drug Discovery
Included in Screening Libraries
Antiviral Library (67538 compounds)
Cysteine Proteases Inhibitors Library (7839 compounds)
Adenosine Receptors Targeted Library (19896 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Infections
- Cancer
- Musculoskeletal
- Digestive system
- Nervous system
- Cardiovascular
- Skin
- Metabolic
- Endocrine
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Nervous system
- Eye
- Cardiovascular
- Proteases
- GPCR
- Receptor's ligands
References: we are preparing a list of scientific research reports with C433-0671 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)