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ID: ALA2263362
Max Phase: Preclinical
Molecular Formula: C21H24N3PS
Molecular Weight: 381.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NCP1(=S)CNc2cccc3cccc(c23)NC1)c1ccccc1
Standard InChI: InChI=1S/C21H24N3PS/c1-16(17-7-3-2-4-8-17)22-13-25(26)14-23-19-11-5-9-18-10-6-12-20(21(18)19)24-15-25/h2-12,16,22-24H,13-15H2,1H3
Standard InChI Key: JXPLCRNCTFIXPT-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: 381.49 | Molecular Weight (Monoisotopic): 381.1429 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.09 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 3.08 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
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):