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ID: ALA1904728
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O2
Molecular Weight: 326.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C18H15ClN2O2/c1-21(2)18(23)17(22)15-13-10-12(19)8-9-14(13)20-16(15)11-6-4-3-5-7-11/h3-10,20H,1-2H3
Standard InChI Key: QMNXYQSWARZBQR-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: 326.78 | Molecular Weight (Monoisotopic): 326.0822 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):