| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2447957
Max Phase: Preclinical
Molecular Formula: C21H28ClN3O5S
Molecular Weight: 415.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O.Cl.O
Standard InChI: InChI=1S/C21H25N3O4S.ClH.H2O/c1-29(26,27)23-17-5-6-18-19(25)15-21(28-20(18)14-17)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16;;/h2-6,10,14,23H,7-9,11-13,15H2,1H3;1H;1H2
Standard InChI Key: IDDZXMWXOUVEHR-UHFFFAOYSA-N
Associated Targets(non-human)
Mustela putorius furo 1007 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: 415.52 | Molecular Weight (Monoisotopic): 415.1566 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: 7.57 | CX LogP: 0.17 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -1.33 |
References
| 1. Elliott JM, Selnick HG, Claremon DA, Baldwin JJ, Buhrow SA, Butcher JW, Habecker CN, King SW, Lynch JJ, Phillips BT.. (1992) 4-Oxospiro[benzopyran-2,4'-piperidines] as class III antiarrhythmic agents. Pharmacological studies on 3,4-dihydro-1'-[2-(benzofurazan-5-yl)- ethyl]-6-methanesulfonamidospiro[(2H)-1-benzopyran-2,4'-piperidin]-4-on e (L-691,121)., 35 (21): [PMID:1433205] [10.1021/jm00099a028] |
Source
Source(1):