US8846730, 70

ID: ALA3686321

PubChem CID: 87495820

Max Phase: Preclinical

Molecular Formula: C26H34F3N3O4S

Molecular Weight: 541.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)/C(COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N/O

Standard InChI:  InChI=1S/C26H34F3N3O4S/c1-24(2,3)20(31-34)15-36-19-10-9-16(26(27,28)29)12-18(19)22(33)30-23-32(13-17-8-7-11-35-17)14-21(37-23)25(4,5)6/h9-10,12,14,17,34H,7-8,11,13,15H2,1-6H3/b30-23-,31-20+/t17-/m1/s1

Standard InChI Key:  VDNKEHOVBKLDIB-LVULLDQLSA-N

Molfile:  

     RDKit          2D

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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686321

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-hydroxyimino-3,3-dimethylbutoxy]-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: 541.64

Molecular Weight (Monoisotopic): 541.2222

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 85.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.75

CX Basic pKa: 1.87

CX LogP: 6.44

CX LogD: 5.71

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.15

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database