N-Benzyl-2-[(3-phenyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazoline-6-yl)thio]acetamide

ID: ALA2299081

PubChem CID: 47082775

Max Phase: Preclinical

Molecular Formula: C25H19N5O2S

Molecular Weight: 453.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1

Standard InChI:  InChI=1S/C25H19N5O2S/c31-21(26-15-17-9-3-1-4-10-17)16-33-25-27-20-14-8-7-13-19(20)23-28-24(32)22(29-30(23)25)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,26,31)

Standard InChI Key:  CEOVDBDFBFZMGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.4891  -22.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2038  -23.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021  -21.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0645  -21.4209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2070  -21.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6359  -21.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6285  -22.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3412  -23.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0576  -22.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569  -21.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3437  -21.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636  -25.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4750  -25.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1927  -25.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1945  -24.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4824  -23.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  6  2  0
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  4  1  1  0
  5  6  1  0
  5  8  1  0
  6 16  1  0
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  7  8  2  0
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  9 10  1  0
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 14 23  1  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2299081

   N-benzyl-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

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: 453.53

Molecular Weight (Monoisotopic): 453.1259

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.85

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -1.77

References

1. Kovalenko SI, Nosulenko IS, Voskoboynik AY, Berest GG, Antipenko LN, Antipenko AN, Katsev AM.  (2013)  Novel N-aryl(alkaryl)-2-[(3-R-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazoline-6-yl)thio]acetamides: synthesis, cytotoxicity, anticancer activity, COMPARE analysis and docking,  22  (6): [10.1007/s00044-012-0257-x]

Source

Source(1):

• Scientific Literature