ID: ALA163237
Chembl Id: CHEMBL163237
PubChem CID: 44376176
Max Phase: Preclinical
Molecular Formula: C28H31NO3
Molecular Weight: 429.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C28H31NO3/c1-19(2)23-16-11-17-24(20(3)4)27(23)29-25(30)18-26(31)32-28(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,28H,18H2,1-4H3,(H,29,30)
Standard InChI Key: JNXSPGDCZYJBOM-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: 429.56 | Molecular Weight (Monoisotopic): 429.2304 | AlogP: 6.59 | #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: 13.29 | CX Basic pKa: ┄ | CX LogP: 7.25 | CX LogD: 7.25 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.44 |
| 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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