| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207832
Max Phase: Preclinical
Molecular Formula: C32H39NO2
Molecular Weight: 469.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C32H39NO2/c1-2-3-11-26-17-19-27(20-18-26)31(34)16-10-23-33-24-21-30(22-25-33)32(35,28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-20,30,35H,2-3,10-11,16,21-25H2,1H3
Standard InChI Key: QGDPYJHGPFUYJB-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: 469.67 | Molecular Weight (Monoisotopic): 469.2981 | AlogP: 6.64 | #Rotatable Bonds: 11 |
| 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: 6.87 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.50 |
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):