| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3188297
Max Phase: Preclinical
Molecular Formula: C16H20N4O3
Molecular Weight: 270.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)Nc1cc(NC(=O)c2ccccc2)ncn1.O=CO
Standard InChI: InChI=1S/C15H18N4O.CH2O2/c1-3-11(2)18-13-9-14(17-10-16-13)19-15(20)12-7-5-4-6-8-12;2-1-3/h4-11H,3H2,1-2H3,(H2,16,17,18,19,20);1H,(H,2,3)
Standard InChI Key: ZWVWYZTWOVVVQR-UHFFFAOYSA-N
Associated Targets(non-human)
Protein Wnt-3a 429 Activities
Zinc finger protein GLI1 501 Activities
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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: 270.34 | Molecular Weight (Monoisotopic): 270.1481 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 3.71 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):