SID26665226

ID: ALA1532588

Max Phase: Preclinical

Molecular Formula: C13H9N3O2

Molecular Weight: 239.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N=NC2=C1c1c3ccccc3c(O)n1CC2

Standard InChI:  InChI=1S/C13H9N3O2/c17-12-10-9(14-15-12)5-6-16-11(10)7-3-1-2-4-8(7)13(16)18/h1-4,18H,5-6H2

Standard InChI Key:  GOSZMUKZLYAKJV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.6925    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 12  2  0
  3  6  1  0
  3 10  1  0
  3 13  1  0
  4  5  2  0
  4 11  1  0
  5 12  1  0
  6  7  1  0
  6  8  2  0
  7 11  2  0
  7 12  1  0
  8  9  1  0
  8 15  1  0
  9 10  2  0
  9 16  1  0
 11 14  1  0
 13 14  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1532588

   ---

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: 239.23

Molecular Weight (Monoisotopic): 239.0695

AlogP: 2.45

#Rotatable Bonds: ┄

Polar Surface Area: 66.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays