| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861908
Max Phase: Preclinical
Molecular Formula: C24H21NO3
Molecular Weight: 371.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1
Standard InChI: InChI=1S/C24H21NO3/c1-2-28-15-8-5-7-14(13-15)20-21-18(11-6-12-19(21)26)25-23-16-9-3-4-10-17(16)24(27)22(20)23/h3-5,7-10,13,20,25H,2,6,11-12H2,1H3
Standard InChI Key: XUBQRABNTWHBBL-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: 371.44 | Molecular Weight (Monoisotopic): 371.1521 | AlogP: 4.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -0.76 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):