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

ID: ALA4476192

PubChem CID: 57991630

Max Phase: Preclinical

Molecular Formula: C25H22N2O4S

Molecular Weight: 446.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(O)c(O)c1)Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)s1

Standard InChI:  InChI=1S/C25H22N2O4S/c28-19-10-8-18(9-11-19)24-22(15-16-4-2-1-3-5-16)32-25(27-24)26-23(31)13-7-17-6-12-20(29)21(30)14-17/h1-6,8-12,14,28-30H,7,13,15H2,(H,26,27,31)

Standard InChI Key:  HPYBZDVPEAHADU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.1541  -11.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029  -12.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240   -8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326   -8.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -8.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584   -8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476192

   N-[5-benzyl-4-(4-hydroxy-phenyl)-thiazol-2-yl]-3-(3,4-dihydroxy-phenyl)-propanamide

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: 446.53

Molecular Weight (Monoisotopic): 446.1300

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.99

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.08

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.62

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