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ID: ALA1903767
Max Phase: Preclinical
Molecular Formula: C18H12FN3O
Molecular Weight: 305.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1noc(/C(C#N)=C\c2ccccc2F)n1
Standard InChI: InChI=1S/C18H12FN3O/c1-12-6-2-4-8-15(12)17-21-18(23-22-17)14(11-20)10-13-7-3-5-9-16(13)19/h2-10H,1H3/b14-10-
Standard InChI Key: LEPTXYZNRWCSRG-UVTDQMKNSA-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: 305.31 | Molecular Weight (Monoisotopic): 305.0964 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):