US8846730, 40

ID: ALA3686304

PubChem CID: 67308479

Max Phase: Preclinical

Molecular Formula: C25H33F3N4O4S

Molecular Weight: 542.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1

Standard InChI:  InChI=1S/C25H33F3N4O4S/c1-23(2,3)19-14-32(13-16-8-7-11-35-16)21(37-19)29-20(33)17-12-15(25(26,27)28)9-10-18(17)30-31-22(34)36-24(4,5)6/h9-10,12,14,16,30H,7-8,11,13H2,1-6H3,(H,31,34)/b29-21+/t16-/m1/s1

Standard InChI Key:  DFFMMMQYOJBYBS-DZFJRQEYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3686304

   Tert-butyl 2-[2-({[(2z)-5-tert-butyl-3-[(2r)-tetrahydrofuran-2-ylmethyl]-1,3-thiazol-2(3h)-ylidene]amino}carbonyl)-4-(trifluoromethyl)phenyl]hydrazinecarboxylate

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: 542.62

Molecular Weight (Monoisotopic): 542.2175

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 93.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.56

CX Basic pKa: 1.86

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.38

References

1.  (2014)  Compounds as cannabinoid receptor ligands, 

Source

Source(1):

• BindingDB Database