1-(3,5-dichloro-2,6-dihydroxy-4-methylphenyl)hexan-1-one

ID: ALA3594286

Chembl Id: CHEMBL3594286

PubChem CID: 122182552

Max Phase: Preclinical

Molecular Formula: C13H16Cl2O3

Molecular Weight: 291.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O

Standard InChI:  InChI=1S/C13H16Cl2O3/c1-3-4-5-6-8(16)9-12(17)10(14)7(2)11(15)13(9)18/h17-18H,3-6H2,1-2H3

Standard InChI Key:  PCVSDQVOWQEFQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3594286

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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: 291.17

Molecular Weight (Monoisotopic): 290.0476

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.15

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.51

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: 0.78

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