| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743163
Max Phase: Preclinical
Molecular Formula: C22H28F2N6O
Molecular Weight: 430.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
Standard InChI: InChI=1S/C22H28F2N6O/c1-13(2)30(14(3)4)22(31)26-19-12-25-29-10-9-20(27-21(19)29)28(6)15(5)17-11-16(23)7-8-18(17)24/h7-15H,1-6H3,(H,26,31)/t15-/m1/s1
Standard InChI Key: VQQAPSWEZIPTFV-OAHLLOKOSA-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 |
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Properties
| Molecular Weight: 430.50 | Molecular Weight (Monoisotopic): 430.2293 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 0.71 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.79 |
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):