ID: ALA163763
Chembl Id: CHEMBL163763
PubChem CID: 44376285
Max Phase: Preclinical
Molecular Formula: C24H31NO6
Molecular Weight: 429.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c(OC(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1
Standard InChI: InChI=1S/C24H31NO6/c1-14(2)17-9-8-10-18(15(3)4)23(17)25-21(26)13-22(27)31-24-19(29-6)11-16(28-5)12-20(24)30-7/h8-12,14-15H,13H2,1-7H3,(H,25,26)
Standard InChI Key: HZVVAFNLNCVDQQ-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: 429.51 | Molecular Weight (Monoisotopic): 429.2151 | AlogP: 4.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.70 | CX Basic pKa: ┄ | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.28 |
| 1. Sliskovic D, Picard J, Roark W, Essenburg A, Krause B, Minton L, Reindel J, Stanfield R. (1996) Inhibitors of acyl-CoA: cholesterol O-acyl transferase (ACAT) as hypocholesterolemic agents. The synthesis and biological activity of a series of malonester amides, 6 (6): [10.1016/0960-894X(96)00098-4] |
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