ID: ALA3594291
Chembl Id: CHEMBL3594291
PubChem CID: 122182557
Max Phase: Preclinical
Molecular Formula: C10H10Cl2O4
Molecular Weight: 265.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)c1c(O)c(Cl)c(O)c(Cl)c1O
Standard InChI: InChI=1S/C10H10Cl2O4/c1-2-3-4(13)5-8(14)6(11)10(16)7(12)9(5)15/h14-16H,2-3H2,1H3
Standard InChI Key: WVTHJRACUWLDMS-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: 265.09 | Molecular Weight (Monoisotopic): 263.9956 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.24 | CX Basic pKa: ┄ | CX LogP: 4.27 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 0.82 |
| 1. Nguyen VH, Kikuchi H, Kubohara Y, Takahashi K, Katou Y, Oshima Y.. (2015) Development of novel DIF-1 derivatives that selectively suppress innate immune responses., 23 (15): [PMID:26122773] [10.1016/j.bmc.2015.06.027] |
Source(1):
