4-(1,6-dimethyl-5,7-dioxo-pyrimido[5,4-e][1,2,4]triazin-3-yl)benzenesulfonamide

ID: ALA4640696

PubChem CID: 156015295

Max Phase: Preclinical

Molecular Formula: C13H12N6O4S

Molecular Weight: 348.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(S(N)(=O)=O)cc2)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C13H12N6O4S/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(6-4-7)24(14,22)23/h3-6H,1-2H3,(H2,14,22,23)

Standard InChI Key:  VAXPHJVZYNJVMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.9549  -10.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676  -11.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7760  -10.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844  -12.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844  -13.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938  -14.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938  -12.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991  -12.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956  -13.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018  -14.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160  -13.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194  -12.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087  -12.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938  -11.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732  -14.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972  -14.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714  -12.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316  -12.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416  -12.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -12.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598  -11.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451  -11.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345  -11.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752  -11.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  9  2  0
  8  7  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  2  0
  5 15  2  0
 10 16  1  0
  4 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 12 18  1  0
 21  2  1  0
  2 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4640696

   ---

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: 348.34

Molecular Weight (Monoisotopic): 348.0641

AlogP: -1.31

#Rotatable Bonds: 2

Polar Surface Area: 142.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.94

CX Basic pKa: ┄

CX LogP: -0.61

CX LogD: -0.61

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.39

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature