| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205244
Max Phase: Preclinical
Molecular Formula: C25H26ClN9O
Molecular Weight: 504.00
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncn(C)n4)n3)cc2)CC1
Standard InChI: InChI=1S/C25H26ClN9O/c1-17(36)34-11-13-35(14-12-34)19-9-7-18(8-10-19)29-25-27-15-21(26)24(31-25)30-22-6-4-3-5-20(22)23-28-16-33(2)32-23/h3-10,15-16H,11-14H2,1-2H3,(H2,27,29,30,31)
Standard InChI Key: XIWUOPFNXXWCDM-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: 504.00 | Molecular Weight (Monoisotopic): 503.1949 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 4.29 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.65 |
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):