US8846730, 57

ID: ALA3686316

PubChem CID: 67308869

Max Phase: Preclinical

Molecular Formula: C26H34F3N3O3S

Molecular Weight: 525.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\scc(C(C)(C)C)n1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-16-36-24(32(22)14-19-8-6-12-34-19)30-23(33)20-13-17(26(27,28)29)9-10-21(20)35-15-18-7-5-11-31(18)4/h9-10,13,16,18-19H,5-8,11-12,14-15H2,1-4H3/b30-24-/t18-,19+/m0/s1

Standard InChI Key:  RUXHCOHDFPTLQT-QWIPUYGYSA-N

Molfile:  

     RDKit          2D

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 12 33  1  0
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 33 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686316

   N-[4-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-methylpyrrolidin-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: 525.64

Molecular Weight (Monoisotopic): 525.2273

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 56.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.89

CX LogP: 5.23

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.20

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database