| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3355003
Max Phase: Preclinical
Molecular Formula: C20H24F3N5
Molecular Weight: 391.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C)CC1
Standard InChI: InChI=1S/C20H24F3N5/c1-12(2)28-18(13-4-6-27(3)7-5-13)9-17(26-28)14-8-15-16(20(21,22)23)11-25-19(15)24-10-14/h8-13H,4-7H2,1-3H3,(H,24,25)
Standard InChI Key: LYWYGIOUJQXFNS-UHFFFAOYSA-N
Associated Targets(Human)
Protein delta homolog 1 64 Activities
Mitogen-activated protein kinase kinase kinase 12 1076 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: 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: 391.44 | Molecular Weight (Monoisotopic): 391.1984 | AlogP: 4.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.74 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.77 | CX LogP: 3.66 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.16 |
References
| 1. Abdel-Magid AF.. (2015) Dual leucine zipper kinase inhibitors: potential treatments for neurodegenerative diseases., 6 (1): [PMID:25589918] [10.1021/ml500347s] |
| 2. (2014) 3-substituted pyrazoles and use as dlk inhibitors, |
Source
Source(2):