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

Alternative Forms

  1. Parent:

    ALA3594287

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Associated Targets(non-human)

Drosophila (190 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 307.17Molecular Weight (Monoisotopic): 306.0426AlogP: 4.00#Rotatable Bonds: 6
Polar Surface Area: 44.76Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.41CX LogD: 3.41
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.75Np 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]

Source