| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207278
Max Phase: Preclinical
Molecular Formula: C29H33NO2
Molecular Weight: 427.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C29H33NO2/c1-23-14-16-24(17-15-23)28(31)13-8-20-30-21-18-27(19-22-30)29(32,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,27,32H,8,13,18-22H2,1H3
Standard InChI Key: ASQUTXZYOFTTDB-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: 427.59 | Molecular Weight (Monoisotopic): 427.2511 | AlogP: 5.61 | #Rotatable Bonds: 8 |
| 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: 5.53 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.66 |
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):