| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3275400
Max Phase: Preclinical
Molecular Formula: C17H23NO2
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@H]2C1
Standard InChI: InChI=1S/C17H23NO2/c1-18-11-10-13-8-5-9-16(15(13)12-18)20-17(19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15+,16-/m1/s1
Standard InChI Key: QUTNNXHPFYIFFD-VNQPRFMTSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Heart 306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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 |
|---|
Properties
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1729 | AlogP: 2.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 3.27 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 0.45 |
References
| 1. Mathison IW, Morgan PH.. (1976) Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines., 19 (3): [PMID:1255662] [10.1021/jm00225a009] |
Source
Source(1):