S354-0006 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-5-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole
Chemical Structure Depiction of ChemDiv screening compound S354-0006
3-(2H-1,3-benzodioxol-5-yl)-5-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole
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
S354-0006
Molecular Formula
C20H14ClN5O4 (C20 H14 ClN5 O4)
Compound Name
3-(2H-1,3-benzodioxol-5-yl)-5-[6-(4-chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazin-3-yl]-1,2,4-oxadiazole
IUPAC name
3-(2H-13-benzodioxol-5-yl)-5-[6-(4-chlorophenyl)-4H6H7H-[123]triazolo[43-c][14]oxazin-3-yl]-124-oxadiazole
SMILES
Clc1ccc(C2OCc3c(-c4nc(-c(cc5)cc6c5OCO6)no4)nnn3C2)cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
423.82
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
3.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
3.778
Distribution Coefficient, logD
3.778
Water Solubility, LogSw
-4.68
Polar Surface Area
83.281
Acid Dissociation Constant (pKa)
19.50
Base Dissociation Constant (pKb)
-2.58
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
20.00
S354-0006 in Drug Discovery
Included in Screening Libraries
Angiogenesis library (14822 compounds)
Anti-Inflammatory Library (24602 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Ligand-Gated Ion Channels Library (3887 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Inhibitors of beta-Catenin Signaling (7445 compounds)
MEF2-HDAC (class II) Modulators Library (5147 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- Cancer
- Immune system
- Nervous system
- Eye
- Cancer
- Musculoskeletal
- Female
- Hemic and lymphatic
- Cardiovascular
- Ion Channels
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Epigenetic
- Mimetics
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S354-0006 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)