| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204819
Max Phase: Preclinical
Molecular Formula: C25H30ClN9O2S
Molecular Weight: 556.10
Associated Items:
Representations
Canonical SMILES: CN1CCC(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)N(C)C)n4)cn3n2)CC1
Standard InChI: InChI=1S/C25H30ClN9O2S/c1-33(2)38(36,37)21-7-5-4-6-20(21)29-24-19(26)15-27-25(31-24)28-18-8-9-23-30-22(32-35(23)16-18)14-17-10-12-34(3)13-11-17/h4-9,15-17H,10-14H2,1-3H3,(H2,27,28,29,31)
Standard InChI Key: QWCGOGOCMMKSGZ-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: 556.10 | Molecular Weight (Monoisotopic): 555.1932 | AlogP: 3.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.65 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 8.92 | CX LogP: 3.99 | CX LogD: 2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.85 |
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):