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ID: ALA2263367
Max Phase: Preclinical
Molecular Formula: C13H14BrN2PS
Molecular Weight: 341.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=P1(CBr)CNc2cccc3cccc(c23)NC1
Standard InChI: InChI=1S/C13H14BrN2PS/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2
Standard InChI Key: MASNHDIUCNUMBV-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: 341.21 | Molecular Weight (Monoisotopic): 339.9799 | AlogP: 4.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.85 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.11 |
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):