2-((3-methyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)thio)-N-(thiazol-2-yl)acetamide

ID: ALA5283317

Max Phase: Preclinical

Molecular Formula: C16H12N6O2S2

Molecular Weight: 384.45

Names and Identifiers

Canonical SMILES:  Cc1nn2c(SCC(=O)Nc3nccs3)nc3ccccc3c2nc1=O

Standard InChI:  InChI=1S/C16H12N6O2S2/c1-9-14(24)20-13-10-4-2-3-5-11(10)18-16(22(13)21-9)26-8-12(23)19-15-17-6-7-25-15/h2-7H,8H2,1H3,(H,17,19,23)

Standard InChI Key:  CARDENIOIIWUPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.1449   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -1.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.4348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -1.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    1.4383    0.0000 C   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
  5  6  1  0
  6  1  2  0
  5  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  2  0
 16 17  1  0
 17 18  2  0
 19 18  1  0
 15 19  1  0
 13 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7 24  2  0
 23 25  2  0
 22 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283317

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.45

Molecular Weight (Monoisotopic): 384.0463

AlogP: 2.13

#Rotatable Bonds: 4

Polar Surface Area: 102.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.86

CX Basic pKa: 0.91

CX LogP: 2.15

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -2.74

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature