ID: ALA159285
Chembl Id: CHEMBL159285
PubChem CID: 9888659
Max Phase: Preclinical
Molecular Formula: C25H35N3O3
Molecular Weight: 425.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(N(C)C)cccc1N(C)C
Standard InChI: InChI=1S/C25H35N3O3/c1-16(2)18-11-9-12-19(17(3)4)25(18)31-23(30)15-22(29)26-24-20(27(5)6)13-10-14-21(24)28(7)8/h9-14,16-17H,15H2,1-8H3,(H,26,29)
Standard InChI Key: DBAZMVZJGJPOCS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.57 | Molecular Weight (Monoisotopic): 425.2678 | AlogP: 5.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.89 | CX Basic pKa: 4.20 | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.43 |
| 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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