ID: ALA3747763
Chembl Id: CHEMBL3747763
PubChem CID: 127039637
Max Phase: Preclinical
Molecular Formula: C28H27N3O6
Molecular Weight: 501.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)ccc2N2CCCCC2)cc1
Standard InChI: InChI=1S/C28H27N3O6/c1-17-5-8-19(9-6-17)29-26(33)23-16-20(10-12-24(23)31-13-3-2-4-14-31)30-25(32)21-11-7-18(27(34)35)15-22(21)28(36)37/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,33)(H,30,32)(H,34,35)(H,36,37)
Standard InChI Key: KABODVZZNCKUEV-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: 501.54 | Molecular Weight (Monoisotopic): 501.1900 | AlogP: 4.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.04 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.60 | CX Basic pKa: 4.25 | CX LogP: 3.31 | CX LogD: -1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.04 |
| 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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