2-((5-((4-Phenoxyphenyl)carbamoyl)-2-(m-tolyloxy)thiazol-4-yl)amino)-2-oxoacetic acid

ID: ALA4745481

PubChem CID: 162648715

Max Phase: Preclinical

Molecular Formula: C25H19N3O6S

Molecular Weight: 489.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)c1

Standard InChI:  InChI=1S/C25H19N3O6S/c1-15-6-5-9-19(14-15)34-25-28-21(27-23(30)24(31)32)20(35-25)22(29)26-16-10-12-18(13-11-16)33-17-7-3-2-4-8-17/h2-14H,1H3,(H,26,29)(H,27,30)(H,31,32)

Standard InChI Key:  SVFBLFISRDPCCQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.5643  -14.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1354  -14.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8498  -15.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9883  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2374  -13.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3769  -14.7296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6014  -11.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7756  -11.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5346  -12.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4203  -16.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1341  -15.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8454  -16.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5588  -15.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5582  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8382  -14.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1276  -14.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  2  0
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 26 27  2  0
 27 22  1  0
 26 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745481

   ---

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: 489.51

Molecular Weight (Monoisotopic): 489.0995

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 126.85

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.51

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.05

References

1. Zhao H,Cui G,Jin J,Chen X,Xu B.  (2016)  Synthesis and Pin1 inhibitory activity of thiazole derivatives.,  24  (22.0): [PMID:27692510] [10.1016/j.bmc.2016.09.049]

Source

Source(1):

• Scientific Literature