ID: ALA3746499
Chembl Id: CHEMBL3746499
PubChem CID: 127039638
Max Phase: Preclinical
Molecular Formula: C28H27N3O3
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4[nH]3)ccc2N2CCCCC2)cc1
Standard InChI: InChI=1S/C28H27N3O3/c1-18-5-9-22(10-6-18)29-27(32)23-16-19(8-12-26(23)31-13-3-2-4-14-31)25-17-21-15-20(28(33)34)7-11-24(21)30-25/h5-12,15-17,30H,2-4,13-14H2,1H3,(H,29,32)(H,33,34)
Standard InChI Key: KLGKGVBMEDAOAD-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 |
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| Molecular Weight: 453.54 | Molecular Weight (Monoisotopic): 453.2052 | AlogP: 6.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.54 | CX Basic pKa: 4.37 | CX LogP: 4.88 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.21 |
| 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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