US8846730, 77

ID: ALA3686327

PubChem CID: 87494774

Max Phase: Preclinical

Molecular Formula: C28H37F3N4O4S

Molecular Weight: 582.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N\O

Standard InChI:  InChI=1S/C28H37F3N4O4S/c1-18(33-37)14-34-11-5-7-20(34)17-39-23-10-9-19(28(29,30)31)13-22(23)25(36)32-26-35(15-21-8-6-12-38-21)16-24(40-26)27(2,3)4/h9-10,13,16,20-21,37H,5-8,11-12,14-15,17H2,1-4H3/b32-26-,33-18+/t20-,21+/m0/s1

Standard InChI Key:  NVVIWHKFPHLXDW-YZUOUUPESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686327

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-[(2E)-2-hydroxyiminopropyl]pyrrolidin-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: 582.69

Molecular Weight (Monoisotopic): 582.2488

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 88.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.30

CX Basic pKa: 6.73

CX LogP: 5.13

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.15

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database