| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201640
Max Phase: Preclinical
Molecular Formula: C25H26ClN9O
Molecular Weight: 504.00
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
Standard InChI: InChI=1S/C25H26ClN9O/c1-16-28-22(33-32-16)19-5-3-4-6-21(19)30-23-20(26)15-27-25(31-23)29-18-9-7-17(8-10-18)24(36)35-13-11-34(2)12-14-35/h3-10,15H,11-14H2,1-2H3,(H,28,32,33)(H2,27,29,30,31)
Standard InChI Key: NOGZLDUSPOTIBQ-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: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 6.90 | CX LogP: 3.72 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.80 |
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):