| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4548488
Max Phase: Preclinical
Molecular Formula: C21H16F6N2O8S2
Molecular Weight: 374.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ncc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H14N2O4S2.2C2HF3O2/c18-9-15-19-10-16(24-15)25(22,23)14-7-12(6-13(8-14)17(20)21)11-4-2-1-3-5-11;2*3-2(4,5)1(6)7/h1-8,10H,9,18H2,(H,20,21);2*(H,6,7)
Standard InChI Key: CKVWWNJLLDICRZ-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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MDA-MB-231 73002 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: 374.44 | Molecular Weight (Monoisotopic): 374.0395 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.35 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 6.75 | CX LogP: 0.03 | CX LogD: -0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.11 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):