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ID: ALA1372866
Max Phase: Preclinical
Molecular Formula: C22H16N2O3
Molecular Weight: 356.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccccc1
Standard InChI: InChI=1S/C22H16N2O3/c25-21(15-6-2-1-3-7-15)23-17-10-12-18(13-11-17)24-22(26)20-14-16-8-4-5-9-19(16)27-20/h1-14H,(H,23,25)(H,24,26)
Standard InChI Key: XTQOMADZKGOVMO-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Galactocerebrosidase 1984 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 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
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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: 356.38 | Molecular Weight (Monoisotopic): 356.1161 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):