SID24781162

ID: ALA1452795

Max Phase: Preclinical

Molecular Formula: C14H10N6O3

Molecular Weight: 310.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N=Nc1c2nc3nonc3[nH]c-2c2ccccc12

Standard InChI:  InChI=1S/C14H10N6O3/c1-2-22-14(21)18-17-10-8-6-4-3-5-7(8)9-11(10)16-13-12(15-9)19-23-20-13/h3-6H,2H2,1H3,(H,15,19)

Standard InChI Key:  JNLRENDMTQKEQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.2279   -1.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    1.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    0.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2 21  1  0
  2 22  1  0
  3 21  2  0
  4 11  2  0
  4 15  1  0
  5 10  1  0
  5 16  1  0
  6  9  2  3
  6 13  1  0
  7 15  2  0
  8 16  2  0
  9 21  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 12 17  1  0
 13 14  2  0
 14 18  1  0
 15 16  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1452795

   ---

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: 310.27

Molecular Weight (Monoisotopic): 310.0814

AlogP: 3.44

#Rotatable Bonds: 2

Polar Surface Area: 118.62

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.27

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays