ID: ALA3594285
Chembl Id: CHEMBL3594285
PubChem CID: 88291545
Max Phase: Preclinical
Molecular Formula: C13H18Cl2O3
Molecular Weight: 293.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1c(O)c(Cl)c(OC)c(Cl)c1O
Standard InChI: InChI=1S/C13H18Cl2O3/c1-3-4-5-6-7-8-11(16)9(14)13(18-2)10(15)12(8)17/h16-17H,3-7H2,1-2H3
Standard InChI Key: OENSEHWCRUHZRX-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: 293.19 | Molecular Weight (Monoisotopic): 292.0633 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: ┄ | CX LogP: 5.15 | CX LogD: 4.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.87 |
| 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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