| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4632758
Max Phase: Preclinical
Molecular Formula: C28H24F4N4O2
Molecular Weight: 524.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(C#N)cc2)CC1
Standard InChI: InChI=1S/C28H24F4N4O2/c1-35(26(37)22-11-8-19(29)16-24(22)28(30,31)32)21-12-14-36(15-13-21)27(38)23-4-2-3-5-25(23)34-20-9-6-18(17-33)7-10-20/h2-11,16,21,34H,12-15H2,1H3
Standard InChI Key: NNTRWHBIVTUJEX-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: 524.52 | Molecular Weight (Monoisotopic): 524.1835 | AlogP: 5.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.44 | 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: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.82 |
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):