| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245767
Max Phase: Preclinical
Molecular Formula: C17H22ClNO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)CCCNCC(O)COc1cccc2ccccc12
Standard InChI: InChI=1S/C17H21NO4.ClH/c19-14(11-18-10-4-9-17(20)21)12-22-16-8-3-6-13-5-1-2-7-15(13)16;/h1-3,5-8,14,18-19H,4,9-12H2,(H,20,21);1H
Standard InChI Key: JCTJLPDKUVTHMQ-UHFFFAOYSA-N
Associated Targets(non-human)
Heart 171 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 2.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.79 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 9.81 | CX LogP: -0.66 | CX LogD: -0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.34 |
References
| 1. Rauls DO, Baker JK.. (1979) Relationship of nonspecific antiarrhythmic and negative inotropic activity with physicochemical parameters of propranolol analogues., 22 (1): [PMID:423187] [10.1021/jm00187a018] |
Source
Source(1):