US8846730, 46

ID: ALA3686309

PubChem CID: 68555029

Max Phase: Preclinical

Molecular Formula: C28H38F3N3O3S

Molecular Weight: 553.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C28H38F3N3O3S/c1-18(2)34-12-6-8-20(34)17-37-23-11-10-19(28(29,30)31)14-22(23)25(35)32-26-33(15-21-9-7-13-36-21)16-24(38-26)27(3,4)5/h10-11,14,16,18,20-21H,6-9,12-13,15,17H2,1-5H3/b32-26-/t20-,21+/m0/s1

Standard InChI Key:  ALFABUCBNSTHNO-DAAIBCRRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686309

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-propan-2-ylpyrrolidin-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: 553.69

Molecular Weight (Monoisotopic): 553.2586

AlogP: 6.04

#Rotatable Bonds: 7

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: 8.41

CX LogP: 6.08

CX LogD: 5.04

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.26

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database