US8846730, 45

ID: ALA3686308

PubChem CID: 68557391

Max Phase: Preclinical

Molecular Formula: C27H36F3N3O3S

Molecular Weight: 539.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C27H36F3N3O3S/c1-5-32-12-6-8-19(32)17-36-22-11-10-18(27(28,29)30)14-21(22)24(34)31-25-33(15-20-9-7-13-35-20)16-23(37-25)26(2,3)4/h10-11,14,16,19-20H,5-9,12-13,15,17H2,1-4H3/b31-25-/t19-,20+/m0/s1

Standard InChI Key:  SUMWDCGPFDCEIK-HQDRYFOSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686308

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-ethylpyrrolidin-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: 539.66

Molecular Weight (Monoisotopic): 539.2429

AlogP: 5.65

#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: 8.14

CX LogP: 5.67

CX LogD: 4.85

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.22

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database