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ID: ALA4456063
Max Phase: Preclinical
Molecular Formula: C18H20Cl2N2O4S3
Molecular Weight: 422.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl.Cl
Standard InChI: InChI=1S/C18H18N2O4S3.2ClH/c1-12-3-5-13(6-4-12)14-7-15(26(2,21)22)9-16(8-14)27(23,24)18-11-20-17(10-19)25-18;;/h3-9,11H,10,19H2,1-2H3;2*1H
Standard InChI Key: NGEBQJGZUQUJHR-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: 422.55 | Molecular Weight (Monoisotopic): 422.0429 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.19 | 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: 6.35 | CX LogP: 1.95 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.31 |
References
| 1. (2017) Methylamine derivatives as lysysl oxidase inhibitors for the treatment of cancer, |
Source
Source(1):