US8846730, 34

ID: ALA3686337

PubChem CID: 91808090

Max Phase: Preclinical

Molecular Formula: C27H37F3N4O3S

Molecular Weight: 554.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C)[C@@H](COc2ccc(C(F)(F)F)cc2C(=O)/N=c2\sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1

Standard InChI:  InChI=1S/C27H37F3N4O3S/c1-26(2,3)23-16-34(15-20-7-6-12-36-20)25(38-23)31-24(35)21-13-18(27(28,29)30)8-9-22(21)37-17-19-14-32(4)10-11-33(19)5/h8-9,13,16,19-20H,6-7,10-12,14-15,17H2,1-5H3/b31-25-/t19-,20-/m1/s1

Standard InChI Key:  CJQVHJZPYRBXFN-YBRZPMKISA-N

Molfile:  

     RDKit          2D

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 21 30  1  0
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  7 38  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3686337

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2R)-1,4-dimethylpiperazin-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: 554.68

Molecular Weight (Monoisotopic): 554.2538

AlogP: 4.41

#Rotatable Bonds: 6

Polar Surface Area: 59.30

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.86

CX LogP: 4.75

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.53

Np Likeness Score: -1.14

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database