| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639103
Max Phase: Preclinical
Molecular Formula: C25H21F4N3O2
Molecular Weight: 471.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1Nc1ccccc1)N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C25H21F4N3O2/c26-17-10-11-19(21(16-17)25(27,28)29)23(33)31-12-14-32(15-13-31)24(34)20-8-4-5-9-22(20)30-18-6-2-1-3-7-18/h1-11,16,30H,12-15H2
Standard InChI Key: SJCXMSPWWXYJRX-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: 471.45 | Molecular Weight (Monoisotopic): 471.1570 | AlogP: 5.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.33 |
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):