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1-(3,5-dichloro-2,4,6-trimethoxyphenyl)butan-1-one
ID: ALA3594287
Chembl Id: CHEMBL3594287
PubChem CID: 122182553
Max Phase: Preclinical
Molecular Formula: C13H16Cl2O4
Molecular Weight: 307.17
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCC(=O)c1c(OC)c(Cl)c(OC)c(Cl)c1OC
Standard InChI: InChI=1S/C13H16Cl2O4/c1-5-6-7(16)8-11(17-2)9(14)13(19-4)10(15)12(8)18-3/h5-6H2,1-4H3
Standard InChI Key: UORVRXOIKYSAPC-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 307.17 | Molecular Weight (Monoisotopic): 306.0426 | AlogP: 4.00 | #Rotatable Bonds: 6 |
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: 3.41 | CX LogD: 3.41 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 0.45 |
References
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] |