ID: ALA3582008

Max Phase: Preclinical

Molecular Formula: C22H33N3O5

Molecular Weight: 419.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1

Standard InChI:  InChI=1S/C22H33N3O5/c1-5-22(6-2,21(27)29-7-3)24-19(26)17-10-11-18(25-12-16(13-25)28-4)20(23-17)30-14-15-8-9-15/h10-11,15-16H,5-9,12-14H2,1-4H3,(H,24,26)

Standard InChI Key:  IXMCJACYFJDRFX-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: 419.52

Molecular Weight (Monoisotopic): 419.2420

AlogP: 2.56

#Rotatable Bonds: 11

Polar Surface Area: 89.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.21

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.75

References

1. Slavik R, Grether U, Müller Herde A, Gobbi L, Fingerle J, Ullmer C, Krämer SD, Schibli R, Mu L, Ametamey SM..  (2015)  Discovery of a high affinity and selective pyridine analog as a potential positron emission tomography imaging agent for cannabinoid type 2 receptor.,  58  (10): [PMID:25950914] [10.1021/acs.jmedchem.5b00283]

Source

Source(1):

• Scientific Literature