| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208395
Max Phase: Preclinical
Molecular Formula: C25H23F2N3O3
Molecular Weight: 451.47
Associated Items:
Representations
Canonical SMILES: CCc1nc2c(C)cc(-c3ccc(CO)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
Standard InChI: InChI=1S/C25H23F2N3O3/c1-3-22-24(29-25(32)33-14-17-6-9-20(26)21(27)11-17)30-12-19(10-15(2)23(30)28-22)18-7-4-16(13-31)5-8-18/h4-12,31H,3,13-14H2,1-2H3,(H,29,32)
Standard InChI Key: OGOMPRYATWBQDV-UHFFFAOYSA-N
Associated Targets(Human)
Autotaxin 2645 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 451.47 | Molecular Weight (Monoisotopic): 451.1707 | AlogP: 5.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.32 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.12 |
References
| 1. Lei H, Wang X, Zhao G, Li T, Cui Y, Wu H, Yang J, Jiang N, Zhai X.. (2022) Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors., 236 [PMID:35436669] [10.1016/j.ejmech.2022.114307] |
Source
Source(1):