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ID: ALA1884882
Max Phase: Preclinical
Molecular Formula: C16H13NO2
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(C=CC=Cc2ccccc2)cc1
Standard InChI: InChI=1S/C16H13NO2/c18-17(19)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-13H
Standard InChI Key: WDTUTMRHOVLEAN-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
mRNA interferase MazF 968 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: 251.29 | Molecular Weight (Monoisotopic): 251.0946 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: -0.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):