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ID: ALA2263360
Max Phase: Preclinical
Molecular Formula: C22H25N2OPS
Molecular Weight: 396.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cc1ccccc1)OCP1(=S)CNc2cccc3cccc(c23)NC1
Standard InChI: InChI=1S/C22H25N2OPS/c1-17(13-18-7-3-2-4-8-18)25-16-26(27)14-23-20-11-5-9-19-10-6-12-21(22(19)20)24-15-26/h2-12,17,23-24H,13-16H2,1H3
Standard InChI Key: APAHGZPUEORBFK-UHFFFAOYSA-N
Associated Targets(non-human)
Helminthosporium 185 Activities
Aspergillus niger 16508 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 396.50 | Molecular Weight (Monoisotopic): 396.1425 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: 0.03 |
References
| 1. Uma Ravi Sankar A, Subba Reddy S, Chandra Sekhar Reddy G, Veera Narayana Reddy M, Naga Raju C. (2011) Synthesis, spectral, and antimicrobial evaluation of some new 8-membered phosphorus heterocyclic compounds, 20 (7): [10.1007/s00044-010-9425-z] |
Source
Source(1):