US8846730, 83

ID: ALA3686332

PubChem CID: 87350406

Max Phase: Preclinical

Molecular Formula: C25H30F3N3O3S

Molecular Weight: 509.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cn(CC2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ON=C2CCCC2)s1

Standard InChI:  InChI=1S/C25H30F3N3O3S/c1-24(2,3)21-15-31(14-18-9-6-12-33-18)23(35-21)29-22(32)19-13-16(25(26,27)28)10-11-20(19)34-30-17-7-4-5-8-17/h10-11,13,15,18H,4-9,12,14H2,1-3H3/b29-23-

Standard InChI Key:  XDYCNZCVBNZQBA-FAJYDZGRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686332

   N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(cyclopentylideneamino)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: 509.59

Molecular Weight (Monoisotopic): 509.1960

AlogP: 6.09

#Rotatable Bonds: 5

Polar Surface Area: 65.18

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.14

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database