| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA382604
Max Phase: Preclinical
Molecular Formula: C29H31NO4
Molecular Weight: 457.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C29H31NO4/c31-26(22-13-14-27-28(20-22)34-21-33-27)12-7-17-30-18-15-25(16-19-30)29(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-14,20,25,32H,7,12,15-19,21H2
Standard InChI Key: GTVHXLDACMVUIE-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: 457.57 | Molecular Weight (Monoisotopic): 457.2253 | AlogP: 5.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.36 | CX LogP: 4.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |
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):