| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204769
Max Phase: Preclinical
Molecular Formula: C32H36F3N5O2
Molecular Weight: 579.67
Associated Items:
Representations
Canonical SMILES: CCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)OCc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C32H36F3N5O2/c1-4-28-30(37-31(41)42-21-24-8-12-27(13-9-24)32(33,34)35)40-20-26(18-22(3)29(40)36-28)25-10-6-23(7-11-25)19-39-16-14-38(5-2)15-17-39/h6-13,18,20H,4-5,14-17,19,21H2,1-3H3,(H,37,41)
Standard InChI Key: PLMOKYHKGWRYOW-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: 579.67 | Molecular Weight (Monoisotopic): 579.2821 | AlogP: 6.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.11 | 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: 8.25 | CX LogP: 6.45 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -1.26 |
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):