4-(4-((5-methyl-pyrimidine-2,4-dione-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1H-chromen-2-one

ID: ALA4475454

PubChem CID: 155537807

Max Phase: Preclinical

Molecular Formula: C17H13N5O4

Molecular Weight: 351.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2cn(-c3cc(=O)oc4ccccc34)nn2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C17H13N5O4/c1-10-7-21(17(25)18-16(10)24)8-11-9-22(20-19-11)13-6-15(23)26-14-5-3-2-4-12(13)14/h2-7,9H,8H2,1H3,(H,18,24,25)

Standard InChI Key:  METHCHMGUSBOMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   27.0545  -12.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2339  -12.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2775  -10.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6532  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8101  -12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3413  -11.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5973  -12.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8525  -11.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8971  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611  -11.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0834  -10.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9870  -12.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5188  -12.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3117  -12.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0383  -11.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0474  -11.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0399  -10.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7502  -10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7447   -9.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0309   -8.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3211   -9.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3250  -10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4646  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0265   -8.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6069   -8.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5504  -13.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0
 15  4  2  0
  6 14  1  0
 10  6  2  0
  2  8  1  0
  8  3  2  0
  1 13  1  0
  9 11  2  0
 10  1  1  0
  1  2  1  0
 12  5  1  0
 15  7  1  0
 15  8  1  0
 11  4  1  0
  7 12  1  0
 13 14  2  0
  2  5  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 18 23  2  0
 20 24  2  0
 21 25  1  0
 12 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475454

   ---

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: 351.32

Molecular Weight (Monoisotopic): 351.0968

AlogP: 0.58

#Rotatable Bonds: 3

Polar Surface Area: 115.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: ┄

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.05

References

1. Zhao JW, Wu ZH, Guo JW, Huang MJ, You YZ, Liu HM, Huang LH..  (2019)  Synthesis and anti-gastric cancer activity evaluation of novel triazole nucleobase analogues containing steroidal/coumarin/quinoline moieties.,  181  [PMID:31404863] [10.1016/j.ejmech.2019.07.023]

Source

Source(1):

• Scientific Literature