N-[5-cyclohexylmethyl-4-(4-hydroxyphenyl)thiazol-2-yl]-3,4,5-trihydroxybenzamide

ID: ALA4438457

PubChem CID: 57991635

Max Phase: Preclinical

Molecular Formula: C23H24N2O5S

Molecular Weight: 440.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccc(O)cc2)c(CC2CCCCC2)s1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C23H24N2O5S/c26-16-8-6-14(7-9-16)20-19(10-13-4-2-1-3-5-13)31-23(24-20)25-22(30)15-11-17(27)21(29)18(28)12-15/h6-9,11-13,26-29H,1-5,10H2,(H,24,25,30)

Standard InChI Key:  IZVKRXXSLXDODF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.0978   -4.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -5.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6031   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4438457

   N-[5-cyclohexylmethyl-4-(4-hydroxy-phenyl)-thiazol-2-yl]-3,4,5-trihydroxy-benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.52

Molecular Weight (Monoisotopic): 440.1406

AlogP: 5.01

#Rotatable Bonds: 5

Polar Surface Area: 122.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.08

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.56

References

1.  (2014)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

2.  (2016)  2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof, 

Source

Source(1):

• Patent Bioactivity Data