ID: ALA3273531
Chembl Id: CHEMBL3273531
PubChem CID: 90678175
Max Phase: Preclinical
Molecular Formula: C19H29NO
Molecular Weight: 287.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@]1(O)c1ccccc1
Standard InChI: InChI=1S/C19H29NO/c1-14(2)20-18-12-15-8-6-7-9-16(15)13-19(18,21)17-10-4-3-5-11-17/h3-5,10-11,14-16,18,20-21H,6-9,12-13H2,1-2H3/t15-,16-,18+,19+/m0/s1
Standard InChI Key: LIAYKOWSPMCNGJ-RNIPGJKVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 287.45 | Molecular Weight (Monoisotopic): 287.2249 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| 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: 13.53 | CX Basic pKa: 9.99 | CX LogP: 3.95 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: 0.58 |
| 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] |
Source(1):
