| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646599
Max Phase: Preclinical
Molecular Formula: C26H29N5O3
Molecular Weight: 459.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1
Standard InChI: InChI=1S/C26H29N5O3/c1-18(32)19-8-10-20(11-9-19)25(33)29(2)21-13-16-31(17-14-21)26(34)22-6-4-5-7-23(22)28-24-12-15-27-30(24)3/h4-12,15,21,28H,13-14,16-17H2,1-3H3
Standard InChI Key: ZURYVCJOLFOBMS-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: 459.55 | Molecular Weight (Monoisotopic): 459.2270 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.54 | 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: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.57 | 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):