| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282566
Max Phase: Preclinical
Molecular Formula: C25H22F2N4O2
Molecular Weight: 448.47
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
Standard InChI: InChI=1S/C25H22F2N4O2/c26-19-6-7-22(27)18(12-19)9-15-10-21-23(29-30-24(21)28-13-15)16-3-1-4-17(11-16)25(33)31-8-2-5-20(32)14-31/h1,3-4,6-7,10-13,20,32H,2,5,8-9,14H2,(H,28,29,30)
Standard InChI Key: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PAK 4 3212 Activities
Serine/threonine-protein kinase PLK4 1882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Focal adhesion kinase 1 4730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NT-3 growth factor receptor 2338 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 |
|---|
Neurotrophic tyrosine kinase receptor type 2 3279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2D6 33882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C19 29246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 1A2 26471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HUVEC 11049 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KM12 47707 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 448.47 | Molecular Weight (Monoisotopic): 448.1711 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 1.82 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.45 |
References
| 1. Liu N, Wang X, Fu Q, Qin Q, Wu T, Lv R, Zhao D, Cheng M.. (2023) Design, synthesis and biological evaluation of pyrazolo[3,4-b]pyridine derivatives as TRK inhibitors., 14 (1): [PMID:36760745] [10.1039/d2md00334a] |
Source
Source(1):