3,4-dihydroxy-N-[4-(4-hydroxyphenyl)-5-phenylethylthiazol-2-yl]-benzamide

ID: ALA4454878

PubChem CID: 57991600

Max Phase: Preclinical

Molecular Formula: C24H20N2O4S

Molecular Weight: 432.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccc(O)cc2)c(CCc2ccccc2)s1)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C24H20N2O4S/c27-18-10-7-16(8-11-18)22-21(13-6-15-4-2-1-3-5-15)31-24(25-22)26-23(30)17-9-12-19(28)20(29)14-17/h1-5,7-12,14,27-29H,6,13H2,(H,25,26,30)

Standard InChI Key:  XAFPETCQNTTWTN-UHFFFAOYSA-N

Molfile:  

 
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    9.2018  -14.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5297  -13.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7014  -12.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899  -11.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4454878

   3,4-dihydroxy-N-[4-(4-hydroxy-phenyl)-5-phenylethyl-thiazol-2-yl]-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: 432.50

Molecular Weight (Monoisotopic): 432.1144

AlogP: 4.96

#Rotatable Bonds: 6

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: 6.20

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.73

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