ID: ALA3594284
Chembl Id: CHEMBL3594284
Cas Number: 118222-71-2
PubChem CID: 49803603
Max Phase: Preclinical
Molecular Formula: C12H14Cl2O4
Molecular Weight: 293.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(=O)c1c(O)c(Cl)c(O)c(Cl)c1O
Standard InChI: InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3
Standard InChI Key: WLWLDMLTAFSEDI-UHFFFAOYSA-N
| 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: 293.15 | Molecular Weight (Monoisotopic): 292.0269 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| 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: 5.16 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: 0.79 |
| 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):
