| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3188640
Max Phase: Preclinical
Molecular Formula: C15H17FN4O
Molecular Weight: 288.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1cc(NC(=O)c2cccc(F)c2)ncn1
Standard InChI: InChI=1S/C15H17FN4O/c1-3-20(4-2)14-9-13(17-10-18-14)19-15(21)11-6-5-7-12(16)8-11/h5-10H,3-4H2,1-2H3,(H,17,18,19,21)
Standard InChI Key: ZGMMFIVBWLMADB-UHFFFAOYSA-N
Associated Targets(non-human)
Protein Wnt-3a 429 Activities
Zinc finger protein GLI1 501 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: Small molecule | 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 |
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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: 288.33 | Molecular Weight (Monoisotopic): 288.1386 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 3.57 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):