| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436117
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2S2
Molecular Weight: 358.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
Standard InChI: InChI=1S/C18H18N2O2S2.ClH/c1-2-13-8-15(14-6-4-3-5-7-14)10-16(9-13)24(21,22)18-12-20-17(11-19)23-18;/h3-10,12H,2,11,19H2,1H3;1H
Standard InChI Key: YJFZNIDOVZTDMX-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Associated Targets(non-human)
D-amino-acid oxidase 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 358.49 | Molecular Weight (Monoisotopic): 358.0810 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 3.56 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.17 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):