| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3764385
Max Phase: Preclinical
Molecular Formula: C17H24ClN5
Molecular Weight: 333.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(Cl)cc1)Cc1cn(C2CCCN(C)C2)nn1
Standard InChI: InChI=1S/C17H24ClN5/c1-21-9-3-4-17(13-21)23-12-16(19-20-23)11-22(2)10-14-5-7-15(18)8-6-14/h5-8,12,17H,3-4,9-11,13H2,1-2H3
Standard InChI Key: PMCZVTZDVNSNSP-UHFFFAOYSA-N
Associated Targets(Human)
7-dehydrocholesterol reductase 35 Activities
HL-60 67320 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: 333.87 | Molecular Weight (Monoisotopic): 333.1720 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 2.86 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.98 |
References
| 1. Keller M, Wolfgardt A, Müller C, Wilcken R, Böckler FM, Oliaro-Bosso S, Ferrante T, Balliano G, Bracher F.. (2016) Arylpiperidines as a new class of oxidosqualene cyclase inhibitors., 109 [PMID:26745812] [10.1016/j.ejmech.2015.12.025] |
Source
Source(1):