ID: ALA198296
Chembl Id: CHEMBL198296
PubChem CID: 11702600
Max Phase: Preclinical
Molecular Formula: C20H22O4
Molecular Weight: 326.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COc1ccc(C(=O)c2cccc(CCC(=O)O)c2)cc1
Standard InChI: InChI=1S/C20H22O4/c1-14(2)13-24-18-9-7-16(8-10-18)20(23)17-5-3-4-15(12-17)6-11-19(21)22/h3-5,7-10,12,14H,6,11,13H2,1-2H3,(H,21,22)
Standard InChI Key: VTRPMNBIMGQGES-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: 326.39 | Molecular Weight (Monoisotopic): 326.1518 | AlogP: 3.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.81 | CX Basic pKa: ┄ | CX LogP: 4.60 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.30 |
| 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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