| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282607
Max Phase: Preclinical
Molecular Formula: C27H28N6O5
Molecular Weight: 516.56
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCO4)cc3)c2cc1C(N)=O
Standard InChI: InChI=1S/C27H28N6O5/c1-33-15-21(27(35)30-14-18-4-3-11-37-18)26(32-33)31-16-5-7-17(8-6-16)38-23-9-10-29-22-13-24(36-2)20(25(28)34)12-19(22)23/h5-10,12-13,15,18H,3-4,11,14H2,1-2H3,(H2,28,34)(H,30,35)(H,31,32)
Standard InChI Key: RTKOXUOMKGCIJM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor RET 6732 Activities
Associated Targets(non-human)
BaF3 4657 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 516.56 | Molecular Weight (Monoisotopic): 516.2121 | AlogP: 3.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 142.62 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 5.42 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.07 |
References
| 1. Zhang Y, Chan S, He R, Liu Y, Song X, Tu ZC, Ren X, Zhou Y, Zhang Z, Wang Z, Zhou F, Ding K.. (2022) 1-Methyl-3-((4-(quinolin-4-yloxy)phenyl)amino)-1H-pyrazole-4-carboxamide derivatives as new rearranged during Transfection (RET) kinase inhibitors capable of suppressing resistant mutants in solvent-front regions., 244 [PMID:36308779] [10.1016/j.ejmech.2022.114862] |
Source
Source(1):