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ID: ALA1710607
Max Phase: Preclinical
Molecular Formula: C16H12FN
Molecular Weight: 237.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2nc1-c1ccccc1F
Standard InChI: InChI=1S/C16H12FN/c1-11-10-12-6-2-5-9-15(12)18-16(11)13-7-3-4-8-14(13)17/h2-10H,1H3
Standard InChI Key: HECMNZNMEOFMGF-UHFFFAOYSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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: 237.28 | Molecular Weight (Monoisotopic): 237.0954 | AlogP: 4.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.04 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
| 2. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(2):