ID: ALA3594292
Chembl Id: CHEMBL3594292
PubChem CID: 102138376
Max Phase: Preclinical
Molecular Formula: C14H18Cl2O4
Molecular Weight: 321.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)c1c(O)c(Cl)c(O)c(Cl)c1O
Standard InChI: InChI=1S/C14H18Cl2O4/c1-2-3-4-5-6-7-8(17)9-12(18)10(15)14(20)11(16)13(9)19/h18-20H,2-7H2,1H3
Standard InChI Key: FMISKCMSQUKBKD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 321.20 | Molecular Weight (Monoisotopic): 320.0582 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| 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: 6.05 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.76 |
| 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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