6-(Cyclopropylmethoxy)-N-(1-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)-2-methylpropan-2-yl)-5-(3-methoxyazetidin-1-yl)-picolinamide

ID: ALA3582015

PubChem CID: 118418641

Max Phase: Preclinical

Molecular Formula: C26H30FN5O4

Molecular Weight: 495.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(-c4ccc(F)cc4)o3)nc2OCC2CC2)C1

Standard InChI:  InChI=1S/C26H30FN5O4/c1-26(2,12-22-30-31-24(36-22)17-6-8-18(27)9-7-17)29-23(33)20-10-11-21(32-13-19(14-32)34-3)25(28-20)35-15-16-4-5-16/h6-11,16,19H,4-5,12-15H2,1-3H3,(H,29,33)

Standard InChI Key:  JXVJDIAWUVGLSZ-UHFFFAOYSA-N

Molfile:  

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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3582015

   6-(cyclopropylmethoxy)-N-[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide

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

Calculated Properties

Molecular Weight: 495.56

Molecular Weight (Monoisotopic): 495.2282

AlogP: 3.65

#Rotatable Bonds: 10

Polar Surface Area: 102.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.24

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.41

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