ID: ALA433717
Chembl Id: CHEMBL433717
PubChem CID: 44375961
Max Phase: Preclinical
Molecular Formula: C23H29NO5
Molecular Weight: 399.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
Standard InChI: InChI=1S/C23H29NO5/c1-14(2)16-9-7-10-17(15(3)4)22(16)24-20(25)13-21(26)29-23-18(27-5)11-8-12-19(23)28-6/h7-12,14-15H,13H2,1-6H3,(H,24,25)
Standard InChI Key: XTGZIGJVWJVLRH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 399.49 | Molecular Weight (Monoisotopic): 399.2046 | AlogP: 4.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.70 | CX Basic pKa: ┄ | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.34 |
| 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] |
Source(1):
