| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778629
Max Phase: Preclinical
Molecular Formula: C19H20F2N6OS
Molecular Weight: 418.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1)c1cc(F)ccc1F
Standard InChI: InChI=1S/C19H20F2N6OS/c1-11(14-8-12(20)2-3-15(14)21)23-17-5-7-27-18(25-17)16(9-22-27)24-19(29)26-6-4-13(28)10-26/h2-3,5,7-9,11,13,28H,4,6,10H2,1H3,(H,23,25)(H,24,29)/t11-,13+/m1/s1
Standard InChI Key: HXMDJVFGHZQBRE-YPMHNXCESA-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: 418.47 | Molecular Weight (Monoisotopic): 418.1387 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 0.73 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -2.03 |
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):