| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4763430
Max Phase: Preclinical
Molecular Formula: C20H22F2N6O2
Molecular Weight: 416.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1
Standard InChI: InChI=1S/C20H22F2N6O2/c1-12(15-9-13(21)3-4-16(15)22)26(2)18-6-8-28-19(25-18)17(10-23-28)24-20(30)27-7-5-14(29)11-27/h3-4,6,8-10,12,14,29H,5,7,11H2,1-2H3,(H,24,30)/t12-,14+/m1/s1
Standard InChI Key: KSHSNOKCQHFRAX-OCCSQVGLSA-N
Associated Targets(Human)
NT-3 growth factor receptor 2338 Activities
Neurotrophic tyrosine kinase receptor type 2 3279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nerve growth factor receptor Trk-A 7922 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: Unknown | 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: 416.43 | Molecular Weight (Monoisotopic): 416.1772 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 0.71 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.96 |
References
| 1. Zhang Y,Liu Y,Zhou Y,Zhang Q,Han T,Tang C,Fan W. (2021) Pyrazolo[1,5-a]pyrimidine based Trk inhibitors: Design, synthesis, biological activity evaluation., 31 [PMID:33246108] [10.1016/j.bmcl.2020.127712] |
Source
Source(1):