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ID: ALA2144564
Max Phase: Preclinical
Molecular Formula: C21H20O2
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc(C3=CC(=O)CC(C)(C)C3=O)cc2)cc1
Standard InChI: InChI=1S/C21H20O2/c1-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19-12-18(22)13-21(2,3)20(19)23/h4-12H,13H2,1-3H3
Standard InChI Key: NDRGFKPZJMHVBC-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
TAR DNA-binding protein 43 40113 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 304.39 | Molecular Weight (Monoisotopic): 304.1463 | AlogP: 4.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | 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: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 0.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):