| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA199720
Max Phase: Preclinical
Molecular Formula: C24H31NO4
Molecular Weight: 397.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(N)=O)c2)cc1
Standard InChI: InChI=1S/C24H31NO4/c1-16(2)14-28-21-9-5-18(6-10-21)24(27)20-7-11-22(29-15-17(3)4)19(13-20)8-12-23(25)26/h5-7,9-11,13,16-17H,8,12,14-15H2,1-4H3,(H2,25,26)
Standard InChI Key: SFAFIAIUBCBGSG-UHFFFAOYSA-N
Associated Targets(Human)
Transcription factor AP1 124 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: 397.52 | Molecular Weight (Monoisotopic): 397.2253 | AlogP: 4.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.44 |
References
| 1. Tsuchida K, Chaki H, Takakura T, Kotsubo H, Tanaka T, Aikawa Y, Shiozawa S, Hirono S.. (2006) Discovery of nonpeptidic small-molecule AP-1 inhibitors: lead hopping based on a three-dimensional pharmacophore model., 49 (1): [PMID:16392794] [10.1021/jm050550d] |
Source
Source(1):