| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538038
Max Phase: Preclinical
Molecular Formula: C22H18ClN3O3
Molecular Weight: 407.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1CC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C22H18ClN3O3/c1-15-11-20(27)26-12-19(17-7-9-18(23)10-8-17)24-22(26)25(15)13-21(28)29-14-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
Standard InChI Key: GKIJTQYQWYHMBE-UHFFFAOYSA-N
Associated Targets(non-human)
Enpp2 Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (137 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: 407.86 | Molecular Weight (Monoisotopic): 407.1037 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.61 |
References
| 1. Kawaguchi M, Okabe T, Okudaira S, Hama K, Kano K, Nishimasu H, Nakagawa H, Ishitani R, Kojima H, Nureki O, Aoki J, Nagano T.. (2020) Identification of Potent In Vivo Autotaxin Inhibitors that Bind to Both Hydrophobic Pockets and Channels in the Catalytic Domain., 63 (6): [PMID:32134652] [10.1021/acs.jmedchem.9b01967] |
Source
Source(1):