| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3230438
Max Phase: Preclinical
Molecular Formula: C19H23NO7
Molecular Weight: 287.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)O.Oc1ccc(CCNCC(O)COc2ccccc2)cc1
Standard InChI: InChI=1S/C17H21NO3.C2H2O4/c19-15-8-6-14(7-9-15)10-11-18-12-16(20)13-21-17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6)
Standard InChI Key: MXXLHIJKSNGFDV-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 551 Activities
Beta-2 adrenergic receptor 158 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 287.36 | Molecular Weight (Monoisotopic): 287.1521 | AlogP: 1.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 61.72 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 9.28 | CX LogP: 2.24 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -0.29 |
References
| 1. Rzeszotarski WJ, Gibson RE, Eckelman WC, Reba RC.. (1979) Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols., 22 (6): [PMID:37339] [10.1021/jm00192a022] |
Source
Source(1):