| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865805
Max Phase: Preclinical
Molecular Formula: C23H17F2NO3
Molecular Weight: 393.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCCC2=C1C(c1ccc(OC(F)F)cc1)C1=C(N2)c2ccccc2C1=O
Standard InChI: InChI=1S/C23H17F2NO3/c24-23(25)29-13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)27)26-21-14-4-1-2-5-15(14)22(28)20(18)21/h1-2,4-5,8-11,18,23,26H,3,6-7H2
Standard InChI Key: VBXIMUHKBDHMNR-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: 393.39 | Molecular Weight (Monoisotopic): 393.1176 | AlogP: 4.59 | #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: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: -0.92 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):