(5-phenyloxazol-2-yl)(4-phenylpiperazin-1-yl)methanone

ID: ALA4878219

PubChem CID: 16949585

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ncc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C20H19N3O2/c24-20(19-21-15-18(25-19)16-7-3-1-4-8-16)23-13-11-22(12-14-23)17-9-5-2-6-10-17/h1-10,15H,11-14H2

Standard InChI Key:  AAKKONSXNWSIMS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.5008   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991   -8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184   -8.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -6.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895   -8.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2424   -7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729   -7.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3770   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9420   -8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9260   -9.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576   -7.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0865   -7.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3871   -6.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6676   -7.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000   -6.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4982   -7.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2148   -6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2343   -5.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5313   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8176   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  5  7  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878219

   (5-Phenyl-1,3-oxazol-2-yl)-(4-phenylpiperazin-1-yl)methanone

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: 333.39

Molecular Weight (Monoisotopic): 333.1477

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.31

References

1. Zhang R, Mo H, Ma YY, Zhao DG, Zhang K, Zhang T, Chen X, Zheng X..  (2021)  Synthesis and structure-activity relationships of 5-phenyloxazole-2-carboxylic acid derivatives as novel inhibitors of tubulin polymerization.,  40  [PMID:33753264] [10.1016/j.bmcl.2021.127968]

Source

Source(1):

• Scientific Literature