1-(3,5-dichloro-2,4,6-trimethoxyphenyl)octan-1-one

ID: ALA3594290

Chembl Id: CHEMBL3594290

PubChem CID: 122182556

Max Phase: Preclinical

Molecular Formula: C17H24Cl2O4

Molecular Weight: 363.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)c1c(OC)c(Cl)c(OC)c(Cl)c1OC

Standard InChI:  InChI=1S/C17H24Cl2O4/c1-5-6-7-8-9-10-11(20)12-15(21-2)13(18)17(23-4)14(19)16(12)22-3/h5-10H2,1-4H3

Standard InChI Key:  HDPLIRGRDMNJKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3594290

   ---

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

Calculated Properties

Molecular Weight: 363.28

Molecular Weight (Monoisotopic): 362.1052

AlogP: 5.56

#Rotatable Bonds: 10

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: 0.47

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

Source(1):

• Scientific Literature