ID: ALA304961
Chembl Id: CHEMBL304961
PubChem CID: 14485419
Max Phase: Preclinical
Molecular Formula: C27H34N2O3
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)CCCCC(C)NCC(O)COc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C27H34N2O3/c1-20-14-16-23(17-15-20)29-27(31)13-6-3-8-21(2)28-18-24(30)19-32-26-12-7-10-22-9-4-5-11-25(22)26/h4-5,7,9-12,14-17,21,24,28,30H,3,6,8,13,18-19H2,1-2H3,(H,29,31)
Standard InChI Key: GYGLUIKOLCBIDX-UHFFFAOYSA-N
| 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: 434.58 | Molecular Weight (Monoisotopic): 434.2569 | AlogP: 5.07 | #Rotatable Bonds: 12 |
| Polar Surface Area: 70.59 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 9.84 | CX LogP: 5.07 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.73 |
| 1. Leftheris K, Goodman M.. (1990) Synthesis and beta-adrenergic antagonist activity of stereoisomeric practolol and propranolol derivatives., 33 (1): [PMID:1967313] [10.1021/jm00163a036] |
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