| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4632598
Max Phase: Preclinical
Molecular Formula: C27H25F4N3O2
Molecular Weight: 499.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1
Standard InChI: InChI=1S/C27H25F4N3O2/c1-33(25(35)21-12-11-18(28)17-23(21)27(29,30)31)20-13-15-34(16-14-20)26(36)22-9-5-6-10-24(22)32-19-7-3-2-4-8-19/h2-12,17,20,32H,13-16H2,1H3
Standard InChI Key: YHMNCGDXVJEIDT-UHFFFAOYSA-N
Associated Targets(Human)
Smoothened homolog 1371 Activities
Daoy 570 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A2058 690 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 499.51 | Molecular Weight (Monoisotopic): 499.1883 | AlogP: 5.96 | #Rotatable Bonds: 5 |
| 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: 6.14 | CX LogD: 6.14 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.62 |
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):