| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277276
Max Phase: Preclinical
Molecular Formula: C21H27NO6S
Molecular Weight: 331.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NCC(O)COc1ccccc1)C(C)Sc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H25NO2S.C2H2O4/c1-15(16(2)23-19-11-7-4-8-12-19)20-13-17(21)14-22-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12,15-17,20-21H,13-14H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: CDPMMTZGDOENKF-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: 331.48 | Molecular Weight (Monoisotopic): 331.1606 | AlogP: 3.59 | #Rotatable Bonds: 9 |
| 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: 9.11 | CX LogP: 3.80 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -0.65 |
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):