| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3187752
Max Phase: Preclinical
Molecular Formula: C14H16N4OS
Molecular Weight: 288.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(N2CCCCC2)ncn1)c1cccs1
Standard InChI: InChI=1S/C14H16N4OS/c19-14(11-5-4-8-20-11)17-12-9-13(16-10-15-12)18-6-2-1-3-7-18/h4-5,8-10H,1-3,6-7H2,(H,15,16,17,19)
Standard InChI Key: BPABEIOEVOPFMS-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: 288.38 | Molecular Weight (Monoisotopic): 288.1045 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 3.55 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -2.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):