| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1203125
Max Phase: Preclinical
Molecular Formula: C19H23ClN2O6
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(C(O)CN2CCN(C(=O)c3ccco3)CC2)ccc1O.Cl
Standard InChI: InChI=1S/C19H22N2O6.ClH/c1-26-19(25)14-11-13(4-5-15(14)22)16(23)12-20-6-8-21(9-7-20)18(24)17-3-2-10-27-17;/h2-5,10-11,16,22-23H,6-9,12H2,1H3;1H
Standard InChI Key: JGLJVNWGCJMIKQ-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Adrenergic receptor beta 1214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 374.39 | Molecular Weight (Monoisotopic): 374.1478 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 5.98 | CX LogP: 1.62 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.05 |
References
| 1. Grisar JM, Claxton GP, Bare TM, Dage RC, Cheng HC, Woodward JK.. (1981) Salicylamide derivatives related to medroxalol with alpha- and beta-adrenergic antagonist and antihypertension activity., 24 (3): [PMID:6115059] [10.1021/jm00135a017] |
Source
Source(1):