| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788418
Max Phase: Preclinical
Molecular Formula: C23H22F2N6O3
Molecular Weight: 468.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(Nc3c(N4CC[C@H](O)C4)c(=O)c3=O)c2n1
Standard InChI: InChI=1S/C23H22F2N6O3/c1-12(15-9-13(24)3-4-16(15)25)29(2)18-6-8-31-23(28-18)17(10-26-31)27-19-20(22(34)21(19)33)30-7-5-14(32)11-30/h3-4,6,8-10,12,14,27,32H,5,7,11H2,1-2H3/t12-,14+/m1/s1
Standard InChI Key: SZSIZHMTFAFHMZ-OCCSQVGLSA-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: 468.46 | Molecular Weight (Monoisotopic): 468.1721 | AlogP: 2.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 1.21 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.35 |
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):