SID49665251

ID: ALA1309165

PubChem CID: 135501338

Max Phase: Preclinical

Molecular Formula: C16H11N3O2

Molecular Weight: 277.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H11N3O2/c17-9-11(7-10-5-6-14(20)15(21)8-10)16-18-12-3-1-2-4-13(12)19-16/h1-8,20-21H,(H,18,19)/b11-7-

Standard InChI Key:  VQDBNQGKHHMTAF-XFFZJAGNSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0658    3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 16  1  0
  3  6  2  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5 17  3  0
  6  9  1  0
  7  8  1  0
  7 12  2  0
  8 13  2  0
  9 11  2  0
  9 17  1  0
 10 11  1  0
 10 15  1  0
 10 18  2  0
 12 19  1  0
 13 20  1  0
 14 15  2  0
 14 16  1  0
 16 21  2  0
 18 21  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1309165

   ---

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: 277.28

Molecular Weight (Monoisotopic): 277.0851

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: 3.64

CX LogP: 3.09

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays