| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644469
Max Phase: Preclinical
Molecular Formula: C25H26N6O2
Molecular Weight: 442.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(C#N)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
Standard InChI: InChI=1S/C25H26N6O2/c1-29(24(32)19-9-7-18(17-26)8-10-19)20-12-15-31(16-13-20)25(33)21-5-3-4-6-22(21)28-23-11-14-27-30(23)2/h3-11,14,20,28H,12-13,15-16H2,1-2H3
Standard InChI Key: ZPTFDKZRWABHBL-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: 442.52 | Molecular Weight (Monoisotopic): 442.2117 | AlogP: 3.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.26 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -2.02 |
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):