| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203409
Max Phase: Preclinical
Molecular Formula: C27H31ClN8O
Molecular Weight: 519.05
Associated Items:
Representations
Canonical SMILES: CCn1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)cc3)ncc2Cl)nc1C
Standard InChI: InChI=1S/C27H31ClN8O/c1-4-36-18(2)30-25(34-36)22-7-5-6-8-24(22)32-26-23(28)17-29-27(33-26)31-19-9-11-20(12-10-19)37-21-13-15-35(3)16-14-21/h5-12,17,21H,4,13-16H2,1-3H3,(H2,29,31,32,33)
Standard InChI Key: PTHHSMQEASWBAY-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: 519.05 | Molecular Weight (Monoisotopic): 518.2309 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.02 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 8.63 | CX LogP: 4.87 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -1.31 |
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):