| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642779
Max Phase: Preclinical
Molecular Formula: C28H25F4N3O4
Molecular Weight: 543.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(C(=O)O)cc2)CC1
Standard InChI: InChI=1S/C28H25F4N3O4/c1-34(25(36)21-11-8-18(29)16-23(21)28(30,31)32)20-12-14-35(15-13-20)26(37)22-4-2-3-5-24(22)33-19-9-6-17(7-10-19)27(38)39/h2-11,16,20,33H,12-15H2,1H3,(H,38,39)
Standard InChI Key: YHHSTWFFSXUGJI-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: 543.52 | Molecular Weight (Monoisotopic): 543.1781 | AlogP: 5.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.95 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: -1.49 |
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):