| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875290
Max Phase: Preclinical
Molecular Formula: C22H27FN4O4S
Molecular Weight: 462.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C22H27FN4O4S/c23-19-16-22(27(28)29)21(17-20(19)24-10-6-1-2-7-11-24)25-12-14-26(15-13-25)32(30,31)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2
Standard InChI Key: PHTDYGXLLYTXFY-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 174 370 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 462.55 | Molecular Weight (Monoisotopic): 462.1737 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.82 |
References
| 1. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):