ID: ALA3341958
Chembl Id: CHEMBL3341958
PubChem CID: 10709641
Max Phase: Preclinical
Molecular Formula: C21H20O2
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C21H20O2/c1-16-3-7-18(8-4-16)11-13-20(22)15-21(23)14-12-19-9-5-17(2)6-10-19/h3-15,22H,1-2H3/b13-11+,14-12+,20-15-
Standard InChI Key: MCNKCVGOXNUIPH-XQWFHAJTSA-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: 304.39 | Molecular Weight (Monoisotopic): 304.1463 | AlogP: 5.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.75 | CX Basic pKa: ┄ | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: 0.60 |
| 1. 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] |
Source(1):
