| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864919
Max Phase: Preclinical
Molecular Formula: C26H25NO4
Molecular Weight: 415.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1OCC
Standard InChI: InChI=1S/C26H25NO4/c1-3-30-20-13-12-15(14-21(20)31-4-2)22-23-18(10-7-11-19(23)28)27-25-16-8-5-6-9-17(16)26(29)24(22)25/h5-6,8-9,12-14,22,27H,3-4,7,10-11H2,1-2H3
Standard InChI Key: HZEBMXLOHDDLKX-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: 415.49 | Molecular Weight (Monoisotopic): 415.1784 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.76 | Np Likeness Score: -0.55 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):