2-Selenocyanatoethyl 2-Methoxy-5-(methyl(2-methylquinazolin-4-yl)amino)benzoate

ID: ALA4092908

PubChem CID: 137655612

Max Phase: Preclinical

Molecular Formula: C21H20N4O3Se

Molecular Weight: 455.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1C(=O)OCC[Se]C#N

Standard InChI:  InChI=1S/C21H20N4O3Se/c1-14-23-18-7-5-4-6-16(18)20(24-14)25(2)15-8-9-19(27-3)17(12-15)21(26)28-10-11-29-13-22/h4-9,12H,10-11H2,1-3H3

Standard InChI Key:  ZHIWOZSEQZJDMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.6221   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0370   -4.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463   -5.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546   -5.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4498   -4.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7407   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364   -3.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419   -2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1472   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8484   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314   -1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2638   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5659   -3.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2677   -2.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9773   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6831   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3927   -3.1196    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   18.0985   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8036   -2.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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  8 11  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092908

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.38

Molecular Weight (Monoisotopic): 456.0701

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. An B, Wang B, Hu J, Xu S, Huang L, Li X, Chan ASC..  (2018)  Synthesis and Biological Evaluation of Selenium-Containing 4-Anilinoquinazoline Derivatives as Novel Antimitotic Agents.,  61  (6): [PMID:29509413] [10.1021/acs.jmedchem.8b00128]

Source

Source(1):

• Scientific Literature