2-Amino-N-{2-chloro-5-[2-(piperidin-4-yloxy)-1,3-thiazol-5-yl]phenyl}-1,3-oxazole-4-carboxamide

ID: ALA4482890

PubChem CID: 135186855

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O3S

Molecular Weight: 419.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(C(=O)Nc2cc(-c3cnc(OC4CCNCC4)s3)ccc2Cl)co1

Standard InChI:  InChI=1S/C18H18ClN5O3S/c19-12-2-1-10(7-13(12)23-16(25)14-9-26-17(20)24-14)15-8-22-18(28-15)27-11-3-5-21-6-4-11/h1-2,7-9,11,21H,3-6H2,(H2,20,24)(H,23,25)

Standard InChI Key:  UHHCVNNKRZNLMK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.5284   -8.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -6.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -6.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -7.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -6.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   -6.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   -6.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6708   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307   -6.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9845   -7.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5821   -8.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   -7.9950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9436   -8.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7514   -8.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2279   -8.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -8.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3972   -9.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9249   -9.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999   -9.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -5.5982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -7.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 13 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 19 15  1  0
 18 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 26 25  1  0
 21 26  1  0
 10 27  1  0
  2 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4482890

   ---

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: 419.89

Molecular Weight (Monoisotopic): 419.0819

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 115.30

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: 9.82

CX LogP: 2.33

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.26

References

1.  (2018)  Oxazole derivatives for use in the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data