| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3187241
Max Phase: Preclinical
Molecular Formula: C17H20N4O2
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)Nc1cc(N2CCCCC2)ncn1
Standard InChI: InChI=1S/C17H20N4O2/c1-23-14-8-4-3-7-13(14)17(22)20-15-11-16(19-12-18-15)21-9-5-2-6-10-21/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,18,19,20,22)
Standard InChI Key: SEFFKGHHOVASNL-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: 312.37 | Molecular Weight (Monoisotopic): 312.1586 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 3.56 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):