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ID: ALA1904269
Max Phase: Preclinical
Molecular Formula: C27H20F3N3O3
Molecular Weight: 491.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C27H20F3N3O3/c1-17-6-9-20(10-7-17)25-32-26(36-33-25)21(15-31)12-18-8-11-23(24(14-18)34-2)35-16-19-4-3-5-22(13-19)27(28,29)30/h3-14H,16H2,1-2H3/b21-12-
Standard InChI Key: XRFHLKOIZINXDN-MTJSOVHGSA-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: 491.47 | Molecular Weight (Monoisotopic): 491.1457 | AlogP: 6.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.63 | CX LogD: 7.63 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):