ID: ALA3594288
Chembl Id: CHEMBL3594288
PubChem CID: 122182554
Max Phase: Preclinical
Molecular Formula: C14H18Cl2O4
Molecular Weight: 321.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(=O)c1c(OC)c(Cl)c(OC)c(Cl)c1OC
Standard InChI: InChI=1S/C14H18Cl2O4/c1-5-6-7-8(17)9-12(18-2)10(15)14(20-4)11(16)13(9)19-3/h5-7H2,1-4H3
Standard InChI Key: JWVALDGPRRIPDK-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: 321.20 | Molecular Weight (Monoisotopic): 320.0582 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: 0.39 |
| 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] |
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