ID: ALA3341957
Chembl Id: CHEMBL3341957
Cas Number: 208525-17-1
PubChem CID: 10336479
Max Phase: Preclinical
Molecular Formula: C18H14O6
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C18H14O6/c1-2-4-8-13-10(7-12(20)15(8)18(23)24)16(21)9-5-3-6-11(19)14(9)17(13)22/h3,5-7,19-20H,2,4H2,1H3,(H,23,24)
Standard InChI Key: FNFBCXUSCQLQFP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 326.30 | Molecular Weight (Monoisotopic): 326.0790 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.90 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.18 | CX Basic pKa: ┄ | CX LogP: 4.67 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 1.30 |
| 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):
