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ID: ALA232065
Max Phase: Preclinical
Molecular Formula: C11H13BrN2
Molecular Weight: 173.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc[n+](Cc2ccccc2)c1.[Br-]
Standard InChI: InChI=1S/C11H13N2.BrH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
Standard InChI Key: VBLZTUCAWYJIMG-UHFFFAOYSA-M
Associated Targets(Human)
U-937/GTB 73 Activities
ACHN 49357 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 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: 173.24 | Molecular Weight (Monoisotopic): 173.1073 | AlogP: 1.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 8.81 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.75 | CX LogD: -1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: -0.54 |
References
| 1. Vik A, Hedner E, Charnock C, Tangen LW, Samuelsen Ø, Larsson R, Bohlin L, Gundersen LL.. (2007) Antimicrobial and cytotoxic activity of agelasine and agelasimine analogs., 15 (12): [PMID:17442577] [10.1016/j.bmc.2007.03.086] |
Source
Source(1):