SID24801541

ID: ALA2005553

PubChem CID: 135431183

Max Phase: Preclinical

Molecular Formula: C22H18N4O

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O

Standard InChI:  InChI=1S/C22H18N4O/c1-3-15-8-4-5-9-18(15)24-13-17-14(2)16(12-23)21-25-19-10-6-7-11-20(19)26(21)22(17)27/h4-11,13,27H,3H2,1-2H3/b24-13+

Standard InChI Key:  HVDDSOSHLXTHSB-ZMOGYAJESA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.5250    1.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    1.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  6  2  0
  3 10  1  0
  4 15  2  0
  4 20  1  0
  5 16  3  0
  6  9  1  0
  7 10  1  0
  7 13  2  0
  8 11  2  0
  9 12  2  0
  9 16  1  0
 10 14  2  0
 11 12  1  0
 11 15  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 18 19  2  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 21 25  1  0
 22 24  1  0
 23 26  1  0
 24 26  2  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005553

   ---

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: 354.41

Molecular Weight (Monoisotopic): 354.1481

AlogP: 4.69

#Rotatable Bonds: 3

Polar Surface Area: 73.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.17

CX Basic pKa: 3.92

CX LogP: 5.15

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays