| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3187121
Max Phase: Preclinical
Molecular Formula: C14H16N4O
Molecular Weight: 256.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1cc(NC(=O)c2ccccc2)ncn1
Standard InChI: InChI=1S/C14H16N4O/c1-10(2)17-12-8-13(16-9-15-12)18-14(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,17,18,19)
Standard InChI Key: RZUMSEAUPXVHDG-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 |
|---|
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: 256.31 | Molecular Weight (Monoisotopic): 256.1324 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| 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: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):