| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639086
Max Phase: Preclinical
Molecular Formula: C23H21F4N5O2
Molecular Weight: 475.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nccc1Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C23H21F4N5O2/c1-30-20(8-9-28-30)29-19-5-3-2-4-17(19)22(34)32-12-10-31(11-13-32)21(33)16-7-6-15(24)14-18(16)23(25,26)27/h2-9,14,29H,10-13H2,1H3
Standard InChI Key: WYLJJCDXYKRYTK-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: 475.45 | Molecular Weight (Monoisotopic): 475.1631 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.26 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -1.69 |
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):