| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4444826
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O4S3
Molecular Weight: 408.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
Standard InChI: InChI=1S/C17H16N2O4S3.ClH/c1-25(20,21)14-7-13(12-5-3-2-4-6-12)8-15(9-14)26(22,23)17-11-19-16(10-18)24-17;/h2-9,11H,10,18H2,1H3;1H
Standard InChI Key: SOEYZMYHBZQNMQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Associated Targets(non-human)
D-amino-acid oxidase 150 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 408.53 | Molecular Weight (Monoisotopic): 408.0272 | AlogP: 2.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.35 | CX LogP: 1.44 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.28 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):