ID: ALA4470507

Max Phase: Preclinical

Molecular Formula: C16H27NO3

Molecular Weight: 281.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCc1cc(CCCCCC(=O)O)no1

Standard InChI:  InChI=1S/C16H27NO3/c1-2-3-4-5-8-11-15-13-14(17-20-15)10-7-6-9-12-16(18)19/h13H,2-12H2,1H3,(H,18,19)

Standard InChI Key:  QFOOFDFRTWQAJO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 281.40

Molecular Weight (Monoisotopic): 281.1991

AlogP: 4.38

#Rotatable Bonds: 12

Polar Surface Area: 63.33

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 1.49

CX LogP: 4.57

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.27

References

1. Arnesen H, Haj-Yasein NN, Tungen JE, Soedling H, Matthews J, Paulsen SM, Nebb HI, Sylte I, Hansen TV, Sæther T..  (2019)  Molecular modelling, synthesis, and biological evaluations of a 3,5-disubstituted isoxazole fatty acid analogue as a PPARα-selective agonist.,  27  (18): [PMID:31351846] [10.1016/j.bmc.2019.07.032]

Source

Source(1):

• Scientific Literature