| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA378460
Max Phase: Preclinical
Molecular Formula: C33H39NO4
Molecular Weight: 513.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C33H39NO4/c1-26(35)38-25-9-10-27-16-18-28(19-17-27)32(36)15-8-22-34-23-20-31(21-24-34)33(37,29-11-4-2-5-12-29)30-13-6-3-7-14-30/h2-7,11-14,16-19,31,37H,8-10,15,20-25H2,1H3
Standard InChI Key: FSWBIKQBUVIPHY-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2J2 258 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 513.68 | Molecular Weight (Monoisotopic): 513.2879 | AlogP: 5.79 | #Rotatable Bonds: 12 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.39 | CX LogP: 5.43 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.31 |
References
| 1. Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D.. (2006) Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2., 16 (10): [PMID:16495056] [10.1016/j.bmcl.2006.02.004] |
Source
Source(1):