| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645447
Max Phase: Preclinical
Molecular Formula: C28H27F4N3O3
Molecular Weight: 529.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2ccccc2C(=O)N2CCC(N(C)C(=O)c3ccc(F)cc3C(F)(F)F)CC2)cc1
Standard InChI: InChI=1S/C28H27F4N3O3/c1-34(26(36)22-12-7-18(29)17-24(22)28(30,31)32)20-13-15-35(16-14-20)27(37)23-5-3-4-6-25(23)33-19-8-10-21(38-2)11-9-19/h3-12,17,20,33H,13-16H2,1-2H3
Standard InChI Key: KEGXJTSISFZBCK-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: 529.53 | Molecular Weight (Monoisotopic): 529.1989 | AlogP: 5.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.88 | 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: 0.04 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: -1.57 |
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):