| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA204362
Max Phase: Preclinical
Molecular Formula: C31H37NO3
Molecular Weight: 471.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCCO)cc1
Standard InChI: InChI=1S/C31H37NO3/c33-24-8-9-25-15-17-26(18-16-25)30(34)14-7-21-32-22-19-29(20-23-32)31(35,27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-6,10-13,15-18,29,33,35H,7-9,14,19-24H2
Standard InChI Key: IYAIWXMTHZPRGI-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: 471.64 | Molecular Weight (Monoisotopic): 471.2773 | AlogP: 5.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.41 | CX LogP: 4.99 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.37 |
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):