| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA553631
Max Phase: Preclinical
Molecular Formula: C10H15ClN2
Molecular Weight: 162.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CNN)c1ccccc1C.Cl
Standard InChI: InChI=1S/C10H14N2.ClH/c1-8-5-3-4-6-10(8)9(2)7-12-11;/h3-6,12H,2,7,11H2,1H3;1H
Standard InChI Key: GUXCJXFXPCHATB-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Amine oxidase, copper containing 122 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: Small molecule | 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 |
|---|
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: 162.24 | Molecular Weight (Monoisotopic): 162.1157 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.44 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: -0.54 |
References
| 1. Wang EY, Gao H, Salter-Cid L, Zhang J, Huang L, Podar EM, Miller A, Zhao J, O'rourke A, Linnik MD.. (2006) Design, synthesis, and biological evaluation of semicarbazide-sensitive amine oxidase (SSAO) inhibitors with anti-inflammatory activity., 49 (7): [PMID:16570912] [10.1021/jm050538l] |
Source
Source(1):