| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3188754
Max Phase: Preclinical
Molecular Formula: C14H13N5O
Molecular Weight: 267.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc(NC(=O)c2cccc(C#N)c2)ncn1
Standard InChI: InChI=1S/C14H13N5O/c1-19(2)13-7-12(16-9-17-13)18-14(20)11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3,(H,16,17,18,20)
Standard InChI Key: IVEAIPXOVLQROR-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: 267.29 | Molecular Weight (Monoisotopic): 267.1120 | AlogP: 1.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 3.63 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):