| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759162
Max Phase: Preclinical
Molecular Formula: C21H27F2N7O
Molecular Weight: 431.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1
Standard InChI: InChI=1S/C21H27F2N7O/c1-14(16-12-15(22)6-7-17(16)23)29(5)19-8-9-30-20(26-19)18(13-24-30)25-21(31)28(4)11-10-27(2)3/h6-9,12-14H,10-11H2,1-5H3,(H,25,31)/t14-/m1/s1
Standard InChI Key: XOMSZJJKZWBVAH-CQSZACIVSA-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 |
|---|
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: 431.49 | Molecular Weight (Monoisotopic): 431.2245 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 8.46 | CX LogP: 3.15 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -2.02 |
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):