| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA200031
Max Phase: Preclinical
Molecular Formula: C27H28O5
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COc1ccc(C(=O)c2ccc(OCc3ccccc3)c(CCC(=O)O)c2)cc1
Standard InChI: InChI=1S/C27H28O5/c1-19(2)17-31-24-12-8-21(9-13-24)27(30)23-10-14-25(22(16-23)11-15-26(28)29)32-18-20-6-4-3-5-7-20/h3-10,12-14,16,19H,11,15,17-18H2,1-2H3,(H,28,29)
Standard InChI Key: NJXNIHHAPNCPSO-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: 432.52 | Molecular Weight (Monoisotopic): 432.1937 | AlogP: 5.55 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.32 |
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):