| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197492
Max Phase: Preclinical
Molecular Formula: C24H26ClN9O
Molecular Weight: 491.99
Associated Items:
Representations
Canonical SMILES: CN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nnn(C)n4)n3)cc2)CC1
Standard InChI: InChI=1S/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)23(29-24)28-21-6-4-3-5-19(21)22-30-32-34(2)31-22/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)
Standard InChI Key: HAHJROMRBNGDOS-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: 491.99 | Molecular Weight (Monoisotopic): 491.1949 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.91 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 8.63 | CX LogP: 4.47 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.44 |
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):