US8846730, 53

ID: ALA3686312

PubChem CID: 68553404

Max Phase: Preclinical

Molecular Formula: C26H33F4N3O3S

Molecular Weight: 543.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C[C@@H](F)C[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C26H33F4N3O3S/c1-25(2,3)22-14-33(13-19-6-5-9-35-19)24(37-22)31-23(34)20-10-16(26(28,29)30)7-8-21(20)36-15-18-11-17(27)12-32(18)4/h7-8,10,14,17-19H,5-6,9,11-13,15H2,1-4H3/b31-24-/t17-,18-,19+/m0/s1

Standard InChI Key:  NZYBJQJYFGAOPV-JZAPAQGHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686312

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S,4S)-4-fluoro-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: 543.63

Molecular Weight (Monoisotopic): 543.2179

AlogP: 5.21

#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: 6.26

CX LogP: 5.05

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -1.04

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database