(E)-1-(3'-fluoro-4,4'-dihydroxy-[1,1'-biphenyl]-3-yl)dodecan-1-one oxime

ID: ALA4284088

Chembl Id: CHEMBL4284088

PubChem CID: 145990999

Max Phase: Preclinical

Molecular Formula: C24H32FNO3

Molecular Weight: 401.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O

Standard InChI:  InChI=1S/C24H32FNO3/c1-2-3-4-5-6-7-8-9-10-11-22(26-29)20-16-18(12-14-23(20)27)19-13-15-24(28)21(25)17-19/h12-17,27-29H,2-11H2,1H3/b26-22+

Standard InChI Key:  OOBRWNCJQGNMST-XTCLZLMSSA-N

Alternative Forms

1. Parent:

   

   ALA4284088

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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: 401.52

Molecular Weight (Monoisotopic): 401.2366

AlogP: 7.00

#Rotatable Bonds: 12

Polar Surface Area: 73.05

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.46

CX Basic pKa: 1.74

CX LogP: 7.42

CX LogD: 6.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.16

Np Likeness Score: -0.18

References

1. Bononi G, Granchi C, Lapillo M, Giannotti M, Nieri D, Fortunato S, Boustani ME, Caligiuri I, Poli G, Carlson KE, Kim SH, Macchia M, Martinelli A, Rizzolio F, Chicca A, Katzenellenbogen JA, Minutolo F, Tuccinardi T..  (2018)  Discovery of long-chain salicylketoxime derivatives as monoacylglycerol lipase (MAGL) inhibitors.,  157  [PMID:30144699] [10.1016/j.ejmech.2018.08.038]

Source

Source(1):

• Scientific Literature