ID: ALA1668928

Max Phase: Preclinical

Molecular Formula: C15H27N3O2

Molecular Weight: 281.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1

Standard InChI:  InChI=1S/C15H27N3O2/c1-12(19)18-10-8-14(9-11-18)17-15(20)16-13-6-4-2-3-5-7-13/h13-14H,2-11H2,1H3,(H2,16,17,20)

Standard InChI Key:  LTDFSPICBQXVRT-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: 281.40

Molecular Weight (Monoisotopic): 281.2103

AlogP: 2.02

#Rotatable Bonds: 2

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:

CX Basic pKa:

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.13

References

1. Anandan SK, Webb HK, Chen D, Wang YX, Aavula BR, Cases S, Cheng Y, Do ZN, Mehra U, Tran V, Vincelette J, Waszczuk J, White K, Wong KR, Zhang LN, Jones PD, Hammock BD, Patel DV, Whitcomb R, MacIntyre DE, Sabry J, Gless R..  (2011)  1-(1-acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea (AR9281) as a potent, selective, and orally available soluble epoxide hydrolase inhibitor with efficacy in rodent models of hypertension and dysglycemia.,  21  (3): [PMID:21211973] [10.1016/j.bmcl.2010.12.042]

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

Source

Source(2):

• Scientific Literature
• BindingDB Database