| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641704
Max Phase: Preclinical
Molecular Formula: C25H26F3N5O2
Molecular Weight: 485.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
Standard InChI: InChI=1S/C25H26F3N5O2/c1-31(23(34)17-7-9-18(10-8-17)25(26,27)28)19-12-15-33(16-13-19)24(35)20-5-3-4-6-21(20)30-22-11-14-29-32(22)2/h3-11,14,19,30H,12-13,15-16H2,1-2H3
Standard InChI Key: AWSDDUNNGCDAHC-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: 485.51 | Molecular Weight (Monoisotopic): 485.2039 | AlogP: 4.56 | #Rotatable Bonds: 5 |
| 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: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.58 | Np Likeness Score: -1.90 |
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):