S585-0457 Screening compound: 1-(3-{7-cyclopropanecarbonyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound S585-0457
1-(3-{7-cyclopropanecarbonyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-(4-fluorophenoxy)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
S585-0457
Molecular Formula
C22H26FN5O3 (C22 H26 FN5 O3)
Compound Name
1-(3-{7-cyclopropanecarbonyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
IUPAC name
1-(3-{7-cyclopropanecarbonyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}piperidin-1-yl)-2-(4-fluorophenoxy)ethan-1-one
SMILES
O=C(COc(cc1)ccc1F)N(CCC1)CC1c1nnc(C2)n1CCN2C(C1CC1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
427.48
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
1.029
Distribution Coefficient, logD
1.029
Water Solubility, LogSw
-1.87
Polar Surface Area
65.398
Acid Dissociation Constant (pKa)
21.33
Base Dissociation Constant (pKb)
3.78
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
54.54
S585-0457 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Antiviral HBV Library (10007 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 compounds)
Protein-Protein Interaction Library (218420 compounds)
TLR-8 ligands Library (674 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
New Agro Library (44492 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Female
- Skin
- Immune system
- PPI modulators
- PPI modulators
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- Mimetics
- Mimetics
- Mimetics
- Cyclic compounds
- Mimetics
- Others
- Agro
References: we are preparing a list of scientific research reports with S585-0457 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)