US8846730, 58

ID: ALA3686317

PubChem CID: 68553183

Max Phase: Preclinical

Molecular Formula: C24H32F3N3O4S

Molecular Weight: 515.60

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)ccc2OCCNCCO)s1

Standard InChI:  InChI=1S/C24H32F3N3O4S/c1-23(2,3)20-15-30(14-17-5-4-11-33-17)22(35-20)29-21(32)18-13-16(24(25,26)27)6-7-19(18)34-12-9-28-8-10-31/h6-7,13,15,17,28,31H,4-5,8-12,14H2,1-3H3/b29-22-/t17-/m1/s1

Standard InChI Key:  JXXAIIICWMYJLO-HIKRULHHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686317

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(2-hydroxyethylamino)ethoxy]-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: 515.60

Molecular Weight (Monoisotopic): 515.2066

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 85.08

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 3.77

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database