ID: ALA350852
Chembl Id: CHEMBL350852
PubChem CID: 44375855
Max Phase: Preclinical
Molecular Formula: C27H37NO3
Molecular Weight: 423.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
Standard InChI: InChI=1S/C27H37NO3/c1-16(2)20-11-9-12-21(17(3)4)26(20)28-24(29)15-25(30)31-27-22(18(5)6)13-10-14-23(27)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,28,29)
Standard InChI Key: LZPAYNSEMWKQKL-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: 423.60 | Molecular Weight (Monoisotopic): 423.2773 | AlogP: 7.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.09 | CX Basic pKa: ┄ | CX LogP: 7.89 | CX LogD: 7.89 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.29 |
| 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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