| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197239
Max Phase: Preclinical
Molecular Formula: C24H21ClN8O
Molecular Weight: 472.94
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccccc2Nc2nc(Nc3ccc4c(c3)C(=O)N(C3CC3)C4)ncc2Cl)n[nH]1
Standard InChI: InChI=1S/C24H21ClN8O/c1-13-27-21(32-31-13)17-4-2-3-5-20(17)29-22-19(25)11-26-24(30-22)28-15-7-6-14-12-33(16-8-9-16)23(34)18(14)10-15/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,31,32)(H2,26,28,29,30)
Standard InChI Key: ADSBXZMGZWMAQD-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor UFO 3469 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: 472.94 | Molecular Weight (Monoisotopic): 472.1527 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 3.53 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.48 |
References
| 1. Wu S, Liao M, Li M, Sun M, Xi N, Zeng Y.. (2022) Structure-based discovery of potent inhibitors of Axl: design, synthesis, and biological evaluation., 13 (10.0): [PMID:36325401] [10.1039/d2md00153e] |
Source
Source(1):