| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270085
Max Phase: Preclinical
Molecular Formula: C20H24N2OS
Molecular Weight: 340.49
Associated Items:
Representations
Canonical SMILES: CCn1c(SC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C20H24N2OS/c1-3-22-18(23)16-17(21-19(22)24-2)15-10-6-5-9-14(15)13-20(16)11-7-4-8-12-20/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
Standard InChI Key: AFGDRVXPCMLENL-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase A 2058 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 340.49 | Molecular Weight (Monoisotopic): 340.1609 | AlogP: 4.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.09 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.07 |
References
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
Source
Source(1):