ID: ALA215999

Max Phase: Preclinical

Molecular Formula: C25H33N3O4

Molecular Weight: 439.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(C(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1

Standard InChI:  InChI=1S/C25H33N3O4/c1-32-23(30)20-4-2-19(3-5-20)22(29)28-8-6-21(7-9-28)26-24(31)27-25-13-16-10-17(14-25)12-18(11-16)15-25/h2-5,16-18,21H,6-15H2,1H3,(H2,26,27,31)

Standard InChI Key:  ZCIPBCBYSLHGOA-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: 439.56

Molecular Weight (Monoisotopic): 439.2471

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.34

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.70

Np Likeness Score: -1.08

References

1. Jones PD, Tsai HJ, Do ZN, Morisseau C, Hammock BD..  (2006)  Synthesis and SAR of conformationally restricted inhibitors of soluble epoxide hydrolase.,  16  (19): [PMID:16870439] [10.1016/j.bmcl.2006.07.009]

2.  (2013)  Conformationally restricted urea inhibitors of soluble epoxide hydrolase, 

Source

Source(2):

• Scientific Literature
• BindingDB Database