| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4522646
Max Phase: Preclinical
Molecular Formula: C16H19ClN4O2S2
Molecular Weight: 362.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
Standard InChI: InChI=1S/C16H18N4O2S2.ClH/c1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;/h4-6,8-10H,3,7,17H2,1-2H3;1H
Standard InChI Key: XAJYHKZTSFGXNC-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
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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: 362.48 | Molecular Weight (Monoisotopic): 362.0871 | AlogP: 2.40 | #Rotatable Bonds: 5 |
| 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: 1.98 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.79 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):