US8846730, 4

ID: ALA3686334

PubChem CID: 68557475

Max Phase: Preclinical

Molecular Formula: C26H34F3N3O3S

Molecular Weight: 525.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCCCN2)s1

Standard InChI:  InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-8-6-12-34-19)24(36-22)31-23(33)20-13-17(26(27,28)29)9-10-21(20)35-16-18-7-4-5-11-30-18/h9-10,13,15,18-19,30H,4-8,11-12,14,16H2,1-3H3/b31-24-/t18-,19+/m0/s1

Standard InChI Key:  CCWSSJHBNUNFAA-LYCCBFRSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686334

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-piperidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

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: 525.64

Molecular Weight (Monoisotopic): 525.2273

AlogP: 5.31

#Rotatable Bonds: 6

Polar Surface Area: 64.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 5.37

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -0.98

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database