US8846730, 84

ID: ALA3686333

PubChem CID: 87495543

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O4S

Molecular Weight: 511.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)/C(C)=N/Oc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C24H28F3N3O4S/c1-14(15(2)31)29-34-19-9-8-16(24(25,26)27)11-18(19)21(32)28-22-30(12-17-7-6-10-33-17)13-20(35-22)23(3,4)5/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b28-22-,29-14+/t17-/m1/s1

Standard InChI Key:  FBADXWSLVVNEBY-WRIAJGEMSA-N

Molfile:  

     RDKit          2D

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   -4.8975   -8.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
 22 21  1  6
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 26 22  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  4 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686333

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(E)-3-oxobutan-2-ylideneamino]oxy-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: 511.57

Molecular Weight (Monoisotopic): 511.1753

AlogP: 5.13

#Rotatable Bonds: 6

Polar Surface Area: 82.25

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.98

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database