SID17512848

ID: ALA3189193

PubChem CID: 135484398

Max Phase: Preclinical

Molecular Formula: C22H21N3O2

Molecular Weight: 359.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCc2ccccc21)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C22H21N3O2/c26-21-12-11-16-6-1-3-9-18(16)19(21)14-23-24-22(27)15-25-13-5-8-17-7-2-4-10-20(17)25/h1-4,6-7,9-12,14,26H,5,8,13,15H2,(H,24,27)/b23-14+

Standard InChI Key:  ODYAWFDSDTWYKZ-OEAKJJBVSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -3.6486    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    9.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   10.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   10.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    7.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7500    9.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   12.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7703    8.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   12.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   12.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 22  2  0
  3  9  1  0
  3 17  1  0
  3 19  1  0
  4  5  1  0
  4 15  2  0
  5 22  1  0
  6  7  2  0
  6  8  1  0
  6 13  1  0
  7 10  1  0
  7 15  1  0
  8 12  2  0
  8 16  1  0
  9 11  1  0
  9 18  2  0
 10 14  2  0
 11 20  1  0
 11 21  2  0
 12 14  1  0
 13 24  2  0
 16 25  2  0
 17 22  1  0
 18 26  1  0
 19 23  1  0
 20 23  1  0
 21 27  1  0
 24 25  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3189193

   ---

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: 359.43

Molecular Weight (Monoisotopic): 359.1634

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 64.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.57

CX Basic pKa: 1.61

CX LogP: 4.06

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays