ID: ALA3746646
Chembl Id: CHEMBL3746646
PubChem CID: 118561157
Max Phase: Preclinical
Molecular Formula: C23H15BrN2O5
Molecular Weight: 479.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2Br)cc1
Standard InChI: InChI=1S/C23H15BrN2O5/c1-12-2-5-14(6-3-12)25-20(27)18-11-15(7-9-19(18)24)26-21(28)16-8-4-13(23(30)31)10-17(16)22(26)29/h2-11H,1H3,(H,25,27)(H,30,31)
Standard InChI Key: KDIYIWIGGKAHDN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 479.29 | Molecular Weight (Monoisotopic): 478.0164 | AlogP: 4.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.49 | CX Basic pKa: ┄ | CX LogP: 4.61 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.38 |
| 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] |
Source(1):
