ID: ALA3747586
Chembl Id: CHEMBL3747586
PubChem CID: 118569699
Max Phase: Preclinical
Molecular Formula: C19H23N3O
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(N)ccc2N2CCCCC2)cc1
Standard InChI: InChI=1S/C19H23N3O/c1-14-5-8-16(9-6-14)21-19(23)17-13-15(20)7-10-18(17)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12,20H2,1H3,(H,21,23)
Standard InChI Key: AQNGSUGPKOWLJF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.41 | Molecular Weight (Monoisotopic): 309.1841 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.10 | CX LogP: 3.71 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.51 |
| 1. Caraballo R, Larsson M, Nilsson SK, Ericsson M, Qian W, Nguyen Tran NP, Kindahl T, Svensson R, Saar V, Artursson P, Olivecrona G, Enquist PA, Elofsson M.. (2015) Structure-activity relationships for lipoprotein lipase agonists that lower plasma triglycerides in vivo., 103 [PMID:26355531] [10.1016/j.ejmech.2015.08.058] |
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