| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1203139
Max Phase: Preclinical
Molecular Formula: C19H24ClN3O3
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O
Standard InChI: InChI=1S/C19H23N3O3.ClH/c20-19(25)16-12-14(6-7-17(16)23)18(24)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15;/h1-7,12,18,23-24H,8-11,13H2,(H2,20,25);1H
Standard InChI Key: UTCVRMZMCKWQIZ-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Adrenergic receptor beta 1214 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 341.41 | Molecular Weight (Monoisotopic): 341.1739 | AlogP: 1.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.45 | CX LogP: 1.86 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.02 |
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):