| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201210
Max Phase: Preclinical
Molecular Formula: C29H30Cl2N4O3
Molecular Weight: 553.49
Associated Items:
Representations
Canonical SMILES: CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C29H30Cl2N4O3/c1-3-26-28(33-29(36)38-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-37-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)
Standard InChI Key: FCLBYSZZXRCQAC-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: 553.49 | Molecular Weight (Monoisotopic): 552.1695 | AlogP: 6.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.18 | CX LogP: 6.35 | CX LogD: 6.15 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -1.37 |
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):