US8846730, 67

ID: ALA3686320

PubChem CID: 68554493

Max Phase: Preclinical

Molecular Formula: C25H29F3N4O3S

Molecular Weight: 522.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cncc1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C25H29F3N4O3S/c1-24(2,3)21-13-32(12-18-6-5-9-34-18)23(36-21)30-22(33)19-10-16(25(26,27)28)7-8-20(19)35-14-17-11-29-15-31(17)4/h7-8,10-11,13,15,18H,5-6,9,12,14H2,1-4H3/b30-23-/t18-/m1/s1

Standard InChI Key:  SYJWMVWAIGMWEZ-ABWHMFLMSA-N

Molfile:  

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 12 33  1  0
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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686320

   N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(3-methylimidazol-4-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: 522.59

Molecular Weight (Monoisotopic): 522.1912

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 70.64

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.10

CX LogP: 4.58

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.26

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database