| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4437983
Max Phase: Preclinical
Molecular Formula: C15H17Cl3N4O4S2
Molecular Weight: 378.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.Cn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
Standard InChI: InChI=1S/C15H14N4O4S2.3ClH/c1-19-8-11(6-18-19)9-2-10(15(20)21)4-12(3-9)25(22,23)14-7-17-13(5-16)24-14;;;/h2-4,6-8H,5,16H2,1H3,(H,20,21);3*1H
Standard InChI Key: OTTJGZPLBXZAJR-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase B 8835 Activities
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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 |
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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: 378.44 | Molecular Weight (Monoisotopic): 378.0456 | AlogP: 1.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.17 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 6.75 | CX LogP: -1.54 | CX LogD: -2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.70 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):