| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245768
Max Phase: Preclinical
Molecular Formula: C19H30Cl2N2O2
Molecular Weight: 317.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)CCCNCC(O)COc1cccc2ccccc12.Cl.[Cl-]
Standard InChI: InChI=1S/C19H29N2O2.2ClH/c1-21(2,3)13-7-12-20-14-17(22)15-23-19-11-6-9-16-8-4-5-10-18(16)19;;/h4-6,8-11,17,20,22H,7,12-15H2,1-3H3;2*1H/q+1;;/p-1
Standard InChI Key: APMPWDNHIUSGNN-UHFFFAOYSA-M
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: 317.45 | Molecular Weight (Monoisotopic): 317.2224 | AlogP: 2.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: -2.27 | CX LogD: -3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.13 |
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):