US8846730, 12

ID: ALA3686287

PubChem CID: 68552328

Max Phase: Preclinical

Molecular Formula: C25H32F3N3O3S

Molecular Weight: 511.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC(COc2ccc(C(F)(F)F)cc2C(=O)/N=c2\sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1

Standard InChI:  InChI=1S/C25H32F3N3O3S/c1-24(2,3)21-14-31(13-18-6-5-9-33-18)23(35-21)29-22(32)19-10-17(25(26,27)28)7-8-20(19)34-15-16-11-30(4)12-16/h7-8,10,14,16,18H,5-6,9,11-13,15H2,1-4H3/b29-23-/t18-/m1/s1

Standard InChI Key:  WYTLYVGYNYBCEI-FEWXOWJYSA-N

Molfile:  

     RDKit          2D

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  4 35  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3686287

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(1-methylazetidin-3-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: 511.61

Molecular Weight (Monoisotopic): 511.2116

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 56.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 4.73

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.23

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database