ID: ALA203468
Chembl Id: CHEMBL203468
PubChem CID: 11529939
Max Phase: Preclinical
Molecular Formula: C21H26O3
Molecular Weight: 326.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)cc2)cc1
Standard InChI: InChI=1S/C21H26O3/c1-15(2)13-23-19-9-5-17(6-10-19)21(22)18-7-11-20(12-8-18)24-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3
Standard InChI Key: QHKIDSWZKIBTHP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 326.44 | Molecular Weight (Monoisotopic): 326.1882 | AlogP: 4.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -0.37 |
| 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] |
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