| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4534403
Max Phase: Preclinical
Molecular Formula: C14H16Cl3FN4O2S2
Molecular Weight: 352.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
Standard InChI: InChI=1S/C14H13FN4O2S2.3ClH/c1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14;;;/h2-4,6-8H,5,16H2,1H3;3*1H
Standard InChI Key: KZZAMIJUEJAEBB-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: 352.42 | Molecular Weight (Monoisotopic): 352.0464 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.87 | 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: 6.75 | CX LogP: 1.17 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.18 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):