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ID: ALA1904381
Max Phase: Preclinical
Molecular Formula: C21H17N3O3
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(CNC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
Standard InChI: InChI=1S/C21H17N3O3/c1-13-6-8-14(9-7-13)19-10-15(24-27-19)11-23-21(26)20(25)17-12-22-18-5-3-2-4-16(17)18/h2-10,12,22H,11H2,1H3,(H,23,26)
Standard InChI Key: ZYBMNKSSGBWGGK-UHFFFAOYSA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Caspase-3 3632 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: 359.39 | Molecular Weight (Monoisotopic): 359.1270 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):