ID: ALA3327064

Max Phase: Preclinical

Molecular Formula: C17H22F3N3O2

Molecular Weight: 357.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)

Standard InChI Key:  KKMHGEIPUCNGMV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 357.38

Molecular Weight (Monoisotopic): 357.1664

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.86

References

1. Lee KS, Liu JY, Wagner KM, Pakhomova S, Dong H, Morisseau C, Fu SH, Yang J, Wang P, Ulu A, Mate CA, Nguyen LV, Hwang SH, Edin ML, Mara AA, Wulff H, Newcomer ME, Zeldin DC, Hammock BD..  (2014)  Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy.,  57  (16): [PMID:25079952] [10.1021/jm500694p]

2.  (2016)  Acyl piperidine inhibitors of soluble epoxide hydrolase, 

Source

Source(2):

• Scientific Literature
• BindingDB Database