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ID: ALA2142809
Max Phase: Preclinical
Molecular Formula: C20H18ClFN2O4S
Molecular Weight: 436.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(F)c(Cl)c3)c2C)cc1OC
Standard InChI: InChI=1S/C20H18ClFN2O4S/c1-11-18(19(25)23-13-5-7-16(27-2)17(9-13)28-3)29-20(26)24(11)10-12-4-6-15(22)14(21)8-12/h4-9H,10H2,1-3H3,(H,23,25)
Standard InChI Key: JLYWUZCDRYCNDC-UHFFFAOYSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 Activities
Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 436.89 | Molecular Weight (Monoisotopic): 436.0660 | AlogP: 4.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):