| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782487
Max Phase: Preclinical
Molecular Formula: C21H25F2N7O
Molecular Weight: 429.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
Standard InChI: InChI=1S/C21H25F2N7O/c1-14(16-12-15(22)4-5-17(16)23)28(3)19-6-7-30-20(26-19)18(13-24-30)25-21(31)29-10-8-27(2)9-11-29/h4-7,12-14H,8-11H2,1-3H3,(H,25,31)/t14-/m1/s1
Standard InChI Key: AKMHYAGNOVKYER-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 |
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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: 429.48 | Molecular Weight (Monoisotopic): 429.2089 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| 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: 10.94 | CX Basic pKa: 6.90 | CX LogP: 2.98 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -2.07 |
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):