SID103905303

ID: ALA2000433

PubChem CID: 3653771

Max Phase: Preclinical

Molecular Formula: C15H15N5

Molecular Weight: 265.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNNc1cc(C)c(C#N)c2nc3ccccc3n12

Standard InChI:  InChI=1S/C15H15N5/c1-3-17-19-14-8-10(2)11(9-16)15-18-12-6-4-5-7-13(12)20(14)15/h4-8,17,19H,3H2,1-2H3

Standard InChI Key:  PZWRTHWYVBLORC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3464    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  1  9  1  0
  2  6  2  0
  2  8  1  0
  3  4  1  0
  3  9  1  0
  4 19  1  0
  5 15  3  0
  6 10  1  0
  7  8  1  0
  7 13  2  0
  8 14  2  0
  9 12  2  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 11 18  1  0
 13 16  1  0
 14 17  1  0
 16 17  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2000433

   1-(2-Ethylhydrazinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

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: 265.32

Molecular Weight (Monoisotopic): 265.1327

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 65.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 2.60

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays