| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649551
Max Phase: Preclinical
Molecular Formula: C26H24F4N4O2
Molecular Weight: 500.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2cccnc2Nc2ccccc2)CC1
Standard InChI: InChI=1S/C26H24F4N4O2/c1-33(24(35)20-10-9-17(27)16-22(20)26(28,29)30)19-11-14-34(15-12-19)25(36)21-8-5-13-31-23(21)32-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,31,32)
Standard InChI Key: QDSKINKQTZSEKY-UHFFFAOYSA-N
Associated Targets(Human)
Smoothened homolog 1371 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 500.50 | Molecular Weight (Monoisotopic): 500.1835 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.10 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.75 |
References
| 1. Ji D, Zhang W, Xu Y, Zhang JJ.. (2020) Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors., 28 (6): [PMID:32063403] [10.1016/j.bmc.2020.115354] |
Source
Source(1):