| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780959
Max Phase: Preclinical
Molecular Formula: C21H18F2N6O2
Molecular Weight: 424.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1)c1cc(F)ccc1F
Standard InChI: InChI=1S/C21H18F2N6O2/c1-12(16-10-13(22)2-7-17(16)23)25-19-8-9-29-20(28-19)18(11-24-29)27-21(31)26-14-3-5-15(30)6-4-14/h2-12,30H,1H3,(H,25,28)(H2,26,27,31)/t12-/m1/s1
Standard InChI Key: XUWIELJQTJFGEY-GFCCVEGCSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 424.41 | Molecular Weight (Monoisotopic): 424.1459 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 0.71 | CX LogP: 3.99 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.85 |
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):