| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4762176
Max Phase: Preclinical
Molecular Formula: C21H24F2N6O2
Molecular Weight: 430.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1)c1cc(F)ccc1F
Standard InChI: InChI=1S/C21H24F2N6O2/c1-13(16-9-15(22)4-5-17(16)23)25-19-6-8-29-20(27-19)18(10-24-29)26-21(31)28-7-2-3-14(11-28)12-30/h4-6,8-10,13-14,30H,2-3,7,11-12H2,1H3,(H,25,27)(H,26,31)/t13-,14?/m1/s1
Standard InChI Key: LTWSDRXXRPCLNY-KWCCSABGSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 430.46 | Molecular Weight (Monoisotopic): 430.1929 | AlogP: 3.42 | #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: 10.94 | CX Basic pKa: 0.71 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.95 |
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):