| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647112
Max Phase: Preclinical
Molecular Formula: C33H29F4N3O2
Molecular Weight: 575.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(-c3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C33H29F4N3O2/c1-39(31(41)27-16-13-24(34)21-29(27)33(35,36)37)26-17-19-40(20-18-26)32(42)28-9-5-6-10-30(28)38-25-14-11-23(12-15-25)22-7-3-2-4-8-22/h2-16,21,26,38H,17-20H2,1H3
Standard InChI Key: JUUPOXCCHOFKNI-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: 575.61 | Molecular Weight (Monoisotopic): 575.2196 | AlogP: 7.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.79 | CX LogD: 7.79 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -1.45 |
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):