ID: ALA3594282
Chembl Id: CHEMBL3594282
PubChem CID: 42600578
Max Phase: Preclinical
Molecular Formula: C13H16Br2O4
Molecular Weight: 396.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(=O)c1c(O)c(Br)c(OC)c(Br)c1O
Standard InChI: InChI=1S/C13H16Br2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3
Standard InChI Key: RJQGJIDUZSJGBU-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: 396.08 | Molecular Weight (Monoisotopic): 393.9415 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.16 | CX Basic pKa: ┄ | CX LogP: 5.64 | CX LogD: 5.18 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 0.94 |
| 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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