| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644288
Max Phase: Preclinical
Molecular Formula: C25H25F4N5O2
Molecular Weight: 503.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
Standard InChI: InChI=1S/C25H25F4N5O2/c1-32(23(35)18-8-7-16(26)15-20(18)25(27,28)29)17-10-13-34(14-11-17)24(36)19-5-3-4-6-21(19)31-22-9-12-30-33(22)2/h3-9,12,15,17,31H,10-11,13-14H2,1-2H3
Standard InChI Key: DGYPDRAGFZNVOC-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: 503.50 | Molecular Weight (Monoisotopic): 503.1944 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.26 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.97 |
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):