US8846730, 2

ID: ALA3686282

PubChem CID: 67309265

Max Phase: Preclinical

Molecular Formula: C24H30F3N3O3S

Molecular Weight: 497.58

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]2CCN2)s1

Standard InChI:  InChI=1S/C24H30F3N3O3S/c1-23(2,3)20-13-30(12-17-5-4-10-32-17)22(34-20)29-21(31)18-11-15(24(25,26)27)6-7-19(18)33-14-16-8-9-28-16/h6-7,11,13,16-17,28H,4-5,8-10,12,14H2,1-3H3/b29-22-/t16-,17+/m0/s1

Standard InChI Key:  CHNFFKTYQXXRJW-XBCNAHOOSA-N

Molfile:  

     RDKit          2D

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    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    3.6015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20 30  1  0
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 30 32  1  0
 30 33  1  0
 14 34  1  0
 34  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686282

   2-[(2s)-Azetidin-2-ylmethoxy]-n-[(2z)-5-tert-butyl-3-[(2r)-tetrahydrofuran-2-ylmethyl]-1,3-thiazol-2(3h)-ylidene]-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: 497.58

Molecular Weight (Monoisotopic): 497.1960

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 64.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 4.41

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -1.01

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database