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ID: ALA2144388
Max Phase: Preclinical
Molecular Formula: C14H12BrNO
Molecular Weight: 290.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccc(Nc2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C14H12BrNO/c1-10(17)11-3-2-4-14(9-11)16-13-7-5-12(15)6-8-13/h2-9,16H,1H3
Standard InChI Key: KQSJQOOIVCHICP-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 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: 290.16 | Molecular Weight (Monoisotopic): 289.0102 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):