| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392270
Max Phase: Preclinical
Molecular Formula: C20H26N4O10S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N)cc(S(=O)(=O)NCCNCC(O)COc2ccccc2)cc1[N+](=O)[O-].O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H24N4O6S.C2H2O4/c1-13-17(19)9-16(10-18(13)22(24)25)29(26,27)21-8-7-20-11-14(23)12-28-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-6,9-10,14,20-21,23H,7-8,11-12,19H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: FWSKUBLWXQXZJZ-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 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: 424.48 | Molecular Weight (Monoisotopic): 424.1417 | AlogP: 0.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 156.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 8.31 | CX LogP: 0.94 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.18 | Np Likeness Score: -1.35 |
References
| 1. Lare MS, Smith LH.. (1982) Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols., 25 (11): [PMID:6128420] [10.1021/jm00353a004] |
Source
Source(1):