| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207982
Max Phase: Preclinical
Molecular Formula: C30H35NO2
Molecular Weight: 441.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C30H35NO2/c1-2-24-15-17-25(18-16-24)29(32)14-9-21-31-22-19-28(20-23-31)30(33,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,33H,2,9,14,19-23H2,1H3
Standard InChI Key: PUNWCEDDQDAMTK-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: 441.62 | Molecular Weight (Monoisotopic): 441.2668 | AlogP: 5.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.41 | CX LogP: 5.98 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.65 |
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):