ID: ALA421682
Chembl Id: CHEMBL421682
PubChem CID: 14485416
Max Phase: Preclinical
Molecular Formula: C25H32F3N3O4
Molecular Weight: 495.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)/t17-,22-/m1/s1
Standard InChI Key: WNEIZOXOSDHMKM-VGOFRKELSA-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 |
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| Molecular Weight: 495.54 | Molecular Weight (Monoisotopic): 495.2345 | AlogP: 4.58 | #Rotatable Bonds: 13 |
| Polar Surface Area: 99.69 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.79 | CX Basic pKa: 9.84 | CX LogP: 3.68 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.87 |
| 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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