ID: ALA3273526
Chembl Id: CHEMBL3273526
PubChem CID: 13521312
Max Phase: Preclinical
Molecular Formula: C12H19NO
Molecular Weight: 193.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N[C@@H](C)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C12H19NO/c1-9(2)13-10(3)12(14)11-7-5-4-6-8-11/h4-10,12-14H,1-3H3/t10-,12-/m0/s1
Standard InChI Key: DPMPTDANQUZYEX-JQWIXIFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 193.29 | Molecular Weight (Monoisotopic): 193.1467 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.70 | CX LogP: 2.09 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.05 |
| 1. Hava M, Bernstein J, Smissman EE, El-Antably S.. (1976) A conformational study of beta-phenethanolamine receptor sites. 8. Pharmacological study of 3-isopropylamino-2-phenyl-trans-2-decalols., 19 (1): [PMID:1246053] [10.1021/jm00223a011] |
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