| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783042
Max Phase: Preclinical
Molecular Formula: C21H26F2N6O
Molecular Weight: 416.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(C(=O)Nc1cnn2ccc(N[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
Standard InChI: InChI=1S/C21H26F2N6O/c1-12(2)29(13(3)4)21(30)26-18-11-24-28-9-8-19(27-20(18)28)25-14(5)16-10-15(22)6-7-17(16)23/h6-14H,1-5H3,(H,25,27)(H,26,30)/t14-/m1/s1
Standard InChI Key: MEHIPRLZSVZRLS-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 |
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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: 416.48 | Molecular Weight (Monoisotopic): 416.2136 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 0.71 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.94 |
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):