US8846730, 48

ID: ALA3686310

PubChem CID: 68556873

Max Phase: Preclinical

Molecular Formula: C26H34F3N3O5S2

Molecular Weight: 589.70

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]2CCCN2S(C)(=O)=O)s1

Standard InChI:  InChI=1S/C26H34F3N3O5S2/c1-25(2,3)22-15-31(14-19-8-6-12-36-19)24(38-22)30-23(33)20-13-17(26(27,28)29)9-10-21(20)37-16-18-7-5-11-32(18)39(4,34)35/h9-10,13,15,18-19H,5-8,11-12,14,16H2,1-4H3/b30-24-/t18-,19+/m0/s1

Standard InChI Key:  YCJCTIFDDNUKCT-QWIPUYGYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3686310

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylsulfonylpyrrolidin-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: 589.70

Molecular Weight (Monoisotopic): 589.1892

AlogP: 4.59

#Rotatable Bonds: 7

Polar Surface Area: 90.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: -1.35

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database