| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795791
Max Phase: Preclinical
Molecular Formula: C22H20F2N6O2
Molecular Weight: 438.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1
Standard InChI: InChI=1S/C22H20F2N6O2/c1-13(17-11-14(23)3-8-18(17)24)29(2)20-9-10-30-21(28-20)19(12-25-30)27-22(32)26-15-4-6-16(31)7-5-15/h3-13,31H,1-2H3,(H2,26,27,32)/t13-/m1/s1
Standard InChI Key: STZNSTWBJYAKHQ-CYBMUJFWSA-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 |
|---|
Properties
| Molecular Weight: 438.44 | Molecular Weight (Monoisotopic): 438.1616 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 0.71 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.74 |
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):