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ID: ALA1479560
Max Phase: Preclinical
Molecular Formula: C17H15BrN2S
Molecular Weight: 279.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [Br-].c1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1
Standard InChI: InChI=1S/C17H15N2S.BrH/c1-3-7-14(8-4-1)16-13-18-11-12-20-17(18)19(16)15-9-5-2-6-10-15;/h1-10,13H,11-12H2;1H/q+1;/p-1
Standard InChI Key: RBONHSSHAICNQY-UHFFFAOYSA-M
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 279.39 | Molecular Weight (Monoisotopic): 279.0950 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 8.81 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
