| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1603154
Max Phase: Preclinical
Molecular Formula: C14H16ClN3O
Molecular Weight: 277.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)cc1)NCCCn1ccnc1
Standard InChI: InChI=1S/C14H16ClN3O/c15-13-4-2-12(3-5-13)10-14(19)17-6-1-8-18-9-7-16-11-18/h2-5,7,9,11H,1,6,8,10H2,(H,17,19)
Standard InChI Key: XKUTVOMSFLPOMO-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Lipoprotein lipase 268 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: 277.76 | Molecular Weight (Monoisotopic): 277.0982 | AlogP: 2.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 1.60 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
| 2. Geldenhuys WJ, Caporoso J, Leeper TC, Lee YK, Lin L, Darvesh AS, Sadana P.. (2017) Structure-activity and in vivo evaluation of a novel lipoprotein lipase (LPL) activator., 27 (2): [PMID:27913180] [10.1016/j.bmcl.2016.11.053] |
Source
Source(2):