| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199302
Max Phase: Preclinical
Molecular Formula: C26H28ClN9O
Molecular Weight: 518.03
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nc(C)n(C)n4)n3)cc2)CC1
Standard InChI: InChI=1S/C26H28ClN9O/c1-17-29-24(33-34(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-19-8-10-20(11-9-19)36-14-12-35(13-15-36)18(2)37/h4-11,16H,12-15H2,1-3H3,(H2,28,30,31,32)
Standard InChI Key: VHNKCYMTHULJMY-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: 518.03 | Molecular Weight (Monoisotopic): 517.2105 | AlogP: 4.39 | #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: 12.93 | CX Basic pKa: 4.29 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.39 | 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):