ID: ALA71586
Chembl Id: CHEMBL71586
PubChem CID: 14485436
Max Phase: Preclinical
Molecular Formula: C27H31F3N2O3
Molecular Weight: 488.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@@H](O)COc1cccc2ccccc12
Standard InChI: InChI=1S/C27H31F3N2O3/c1-19(7-2-5-12-26(34)32-22-15-13-21(14-16-22)27(28,29)30)31-17-23(33)18-35-25-11-6-9-20-8-3-4-10-24(20)25/h3-4,6,8-11,13-16,19,23,31,33H,2,5,7,12,17-18H2,1H3,(H,32,34)/t19-,23-/m1/s1
Standard InChI Key: MZPZPLOHGVBKAT-AUSIDOKSSA-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: 488.55 | Molecular Weight (Monoisotopic): 488.2287 | AlogP: 5.78 | #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: 13.82 | CX Basic pKa: 9.84 | CX LogP: 5.43 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -0.85 |
| 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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