| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868780
Max Phase: Preclinical
Molecular Formula: C21H25FN4O4S
Molecular Weight: 448.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C21H25FN4O4S/c22-18-15-21(26(27)28)20(16-19(18)23-9-5-2-6-10-23)24-11-13-25(14-12-24)31(29,30)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
Standard InChI Key: GZUCTDNBHPANBH-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: 448.52 | Molecular Weight (Monoisotopic): 448.1581 | AlogP: 3.24 | #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: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.88 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):