ID: ALA200061
Chembl Id: CHEMBL200061
PubChem CID: 11696956
Max Phase: Preclinical
Molecular Formula: C24H30O5
Molecular Weight: 398.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(=O)O)c2)cc1
Standard InChI: InChI=1S/C24H30O5/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,(H,25,26)
Standard InChI Key: IXOKIWZMTKUQKC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 398.50 | Molecular Weight (Monoisotopic): 398.2093 | AlogP: 5.00 | #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: 3.90 | CX Basic pKa: ┄ | CX LogP: 5.69 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
| 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] |
| 2. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
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