| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196451
Max Phase: Preclinical
Molecular Formula: C28H23F2N5O4
Molecular Weight: 531.52
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4cccc(F)c4)cc3F)c2cc1OC
Standard InChI: InChI=1S/C28H23F2N5O4/c1-35-15-20(28(36)33-17-6-4-5-16(29)11-17)27(34-35)32-18-7-8-24(21(30)12-18)39-23-9-10-31-22-14-26(38-3)25(37-2)13-19(22)23/h4-15H,1-3H3,(H,32,34)(H,33,36)
Standard InChI Key: GUYQKRVHIDDENA-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: 531.52 | Molecular Weight (Monoisotopic): 531.1718 | AlogP: 6.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 5.83 | CX LogP: 6.46 | CX LogD: 6.44 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -1.49 |
References
| 1. Chan S, Zhang Y, Wang J, Yu Q, Peng X, Zou J, Zhou L, Tan L, Duan Y, Zhou Y, Hur H, Ai J, Wang Z, Ren X, Zhang Z, Ding K.. (2022) Discovery of 3-Aminopyrazole Derivatives as New Potent and Orally Bioavailable AXL Inhibitors., 65 (22.0): [PMID:36358010] [10.1021/acs.jmedchem.2c01346] |
Source
Source(1):