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ID: ALA3213320
Max Phase: Preclinical
Molecular Formula: C12H22ClN
Molecular Weight: 179.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H]3C[C@](C)(C1)C[C@](N)(C3)C2.Cl
Standard InChI: InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H/t9-,10-,11+,12-;
Standard InChI Key: LDDHMLJTFXJGPI-DOMJYVPNSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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 |
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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: 179.31 | Molecular Weight (Monoisotopic): 179.1674 | AlogP: 2.69 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.70 | CX LogP: 2.07 | CX LogD: -0.78 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):