| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207389
Max Phase: Preclinical
Molecular Formula: C30H35NO3
Molecular Weight: 457.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1
Standard InChI: InChI=1S/C30H35NO3/c32-23-19-24-13-15-25(16-14-24)29(33)12-7-20-31-21-17-28(18-22-31)30(34,26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,13-16,28,32,34H,7,12,17-23H2
Standard InChI Key: AOVFGEQZHDTSQA-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: 457.61 | Molecular Weight (Monoisotopic): 457.2617 | AlogP: 4.83 | #Rotatable Bonds: 10 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.41 | CX LogP: 4.54 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.40 |
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):