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

ID: ALA4513362

PubChem CID: 57991610

Max Phase: Preclinical

Molecular Formula: C23H18N2O5S

Molecular Weight: 434.47

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/C23H18N2O5S/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/h1-9,11-12,26-29H,10H2,(H,24,25,30)

Standard InChI Key:  STRUGCOEAJDULA-UHFFFAOYSA-N

Molfile:  

 
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   21.3404  -23.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5120  -22.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9006  -22.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2892  -22.5124    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:

   

   ALA4513362

   N-[5-benzyl-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: 434.47

Molecular Weight (Monoisotopic): 434.0936

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 122.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.08

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.69

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