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

ID: ALA4438028

PubChem CID: 86636630

Max Phase: Preclinical

Molecular Formula: C23H17N3O6S

Molecular Weight: 463.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C23H17N3O6S/c27-17-8-3-14(4-9-17)21-20(11-13-1-6-16(7-2-13)26(31)32)33-23(24-21)25-22(30)15-5-10-18(28)19(29)12-15/h1-10,12,27-29H,11H2,(H,24,25,30)

Standard InChI Key:  MWCXOHJZHKGIIP-UHFFFAOYSA-N

Molfile:  

 
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   30.6142  -15.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9513  -15.1345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9563  -14.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8937  -13.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2823  -13.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5077  -13.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4505  -12.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6709  -13.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4394  -11.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  30   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4438028

   3,4-dihydroxy-N-[4-(4-hydroxy-phenyl)-5-(4-nitro-benzyl)-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: 463.47

Molecular Weight (Monoisotopic): 463.0838

AlogP: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 145.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -1.02

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