| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277271
Max Phase: Preclinical
Molecular Formula: C20H33NO6S
Molecular Weight: 325.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)(C)CSCCCNCC(O)COc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H31NO2S.C2H2O4/c1-4-18(2,3)15-22-12-8-11-19-13-16(20)14-21-17-9-6-5-7-10-17;3-1(4)2(5)6/h5-7,9-10,16,19-20H,4,8,11-15H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: AJXPTMLHTQKYNT-UHFFFAOYSA-N
Associated Targets(non-human)
Felis catus 3858 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: 325.52 | Molecular Weight (Monoisotopic): 325.2076 | AlogP: 3.58 | #Rotatable Bonds: 12 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 3.79 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -0.63 |
References
| 1. Tucker H, Coope JF.. (1978) beta-Adrenergic blocking agents. 18. 1-(Aryloxy)-3-(arylthioalkylamino)propan-2-ols and 1-substituted alkylthioamino-3-(aryloxy)propan-2-ols., 21 (8): [PMID:29123] [10.1021/jm00206a010] |
Source
Source(1):