S333-0956 Screening compound: 2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S333-0956
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
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
S333-0956
Molecular Formula
C26H26FN5O4 (C26 H26 FN5 O4)
Compound Name
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
IUPAC name
2-{2-[3-(3-fluoro-4-methoxyphenyl)-124-oxadiazol-5-yl]-1H-pyrrol-1-yl}-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
SMILES
COc(cc1)ccc1N(CC1)CCN1C(Cn1c(-c2nc(-c(cc3)cc(F)c3OC)no2)ccc1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
491.52
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
4.470
Distribution Coefficient, logD
4.470
Water Solubility, LogSw
-4.40
Polar Surface Area
68.061
Acid Dissociation Constant (pKa)
22.74
Base Dissociation Constant (pKb)
7.19
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
26.90
S333-0956 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Ligand-Gated Ion Channels Library (3887 compounds)
Adenosine Receptors Targeted Library (19896 compounds)
MEF2-HDAC (class II) Modulators Library (5147 compounds)
Included in 1.7M Stock Database
- Nervous system
- Eye
- Cancer
- Digestive system
- Respiratory tract
- Nervous system
- Eye
- Cardiovascular
- Cancer
- Musculoskeletal
- Female
- Hemic and lymphatic
- Cardiovascular
- Ion Channels
- GPCR
- Receptor's ligands
- PPI modulators
- Epigenetic
References: we are preparing a list of scientific research reports with S333-0956 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)