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ID: ALA1985459
Max Phase: Preclinical
Molecular Formula: C12H7NO2
Molecular Weight: 197.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2c(ccc3ncccc32)o1
Standard InChI: InChI=1S/C12H7NO2/c14-12-6-3-9-8-2-1-7-13-10(8)4-5-11(9)15-12/h1-7H
Standard InChI Key: ROVZMKXAGDXPJB-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor coactivator 3 240 Activities
Nuclear receptor coactivator 1 241 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 197.19 | Molecular Weight (Monoisotopic): 197.0477 | AlogP: 2.34 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: -0.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):