| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3798991
Max Phase: Preclinical
Molecular Formula: C20H25N5O3
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc3c(NCCN4CCOCC4)cccn23)cc1OC
Standard InChI: InChI=1S/C20H25N5O3/c1-26-17-6-5-15(14-18(17)27-2)19-22-23-20-16(4-3-8-25(19)20)21-7-9-24-10-12-28-13-11-24/h3-6,8,14,21H,7,9-13H2,1-2H3
Standard InChI Key: UFLFWXBYLDXYNM-UHFFFAOYSA-N
Associated Targets(Human)
LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCK Tclin Tyrosine-protein kinase HCK (2743 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK9 Tchem CDK9/Cyclin K (143 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCND1 Tchem CDK6/cyclin D1 (322 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PI4KB Tchem PI4-kinase beta subunit (1593 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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: Small molecule | 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: 383.45 | Molecular Weight (Monoisotopic): 383.1957 | AlogP: 2.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.46 | CX LogP: 0.78 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.68 |
References
| 1. Tassini S, Castagnolo D, Scalacci N, Kissova M, Armijos-Rivera JI, Giagnorio F, Maga G, Costantino G, Crespan E, Radi M. (2016) A multicomponent pharmacophore fragment-decoration approach to identify selective LRRK2-targeting probes, 7 (3): [10.1039/C5MD00462D] |
Source
Source(1):