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ID: ALA3357935
Max Phase: Preclinical
Molecular Formula: C15H19Cl2N
Molecular Weight: 247.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
Standard InChI: InChI=1S/C15H18ClN.ClH/c16-14-5-10-7-15(17,9-14)8-11(6-14)13-4-2-1-3-12(10)13;/h1-4,10-11H,5-9,17H2;1H
Standard InChI Key: QMYXMCOWKBLVOI-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Burkholderia cenocepacia 164 Activities
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Staphylococcus epidermidis 22802 Activities
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Pseudomonas aeruginosa 123386 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: 247.77 | Molecular Weight (Monoisotopic): 247.1128 | AlogP: 3.52 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.50 | CX LogP: 2.64 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: 0.25 |
References
| 1. Barniol-Xicota M, Escandell A, Valverde E, Julián E, Torrents E, Vázquez S.. (2015) Antibacterial activity of novel benzopolycyclic amines., 23 (2): [PMID:25515953] [10.1016/j.bmc.2014.11.041] |
Source
Source(1):