| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1097122
Max Phase: Preclinical
Molecular Formula: C24H24FN3
Molecular Weight: 373.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NCc3ccccc3)cc(Cc3ccccc3F)cc21
Standard InChI: InChI=1S/C24H24FN3/c1-17(2)28-16-27-24-22(26-15-18-8-4-3-5-9-18)13-19(14-23(24)28)12-20-10-6-7-11-21(20)25/h3-11,13-14,16-17,26H,12,15H2,1-2H3
Standard InChI Key: DJLQVCDKPINDFB-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 5 650 Activities
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: 373.48 | Molecular Weight (Monoisotopic): 373.1954 | AlogP: 5.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.03 | CX LogP: 5.69 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.09 |
References
| 1. Flaherty PT, Chopra I, Jain P, Yi S, Allen E, Cavanaugh J.. (2010) Identification of benzimidazole-based inhibitors of the mitogen activated kinase-5 signaling pathway., 20 (9): [PMID:20382528] [10.1016/j.bmcl.2010.03.033] |
Source
Source(1):