| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289978
Max Phase: Preclinical
Molecular Formula: C27H37N3O2S
Molecular Weight: 467.68
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)CSc1nc2c(c(=O)n1CC)C1(CCCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C27H37N3O2S/c1-4-16-29(17-5-2)22(31)19-33-26-28-24-21-13-9-8-12-20(21)18-27(14-10-7-11-15-27)23(24)25(32)30(26)6-3/h8-9,12-13H,4-7,10-11,14-19H2,1-3H3
Standard InChI Key: YOYLHXNJFSMDNG-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: 467.68 | Molecular Weight (Monoisotopic): 467.2606 | AlogP: 5.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.46 |
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):