SID26660610

ID: ALA3207609

PubChem CID: 6878489

Max Phase: Preclinical

Molecular Formula: C24H15N7O

Molecular Weight: 417.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1

Standard InChI:  InChI=1S/C24H15N7O/c32-24-20-21-23(29-19-9-5-4-8-18(19)28-21)31(27-14-16-10-12-25-13-11-16)22(20)26-15-30(24)17-6-2-1-3-7-17/h1-15H/b27-14+

Standard InChI Key:  MIKPWGHCRIONHN-MZJWZYIUSA-N

Molfile:  

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -2.5158    3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -7.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    4.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923    4.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6878    4.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -4.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  7  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 16  1  0
  3 17  1  0
  4 10  2  0
  4 14  1  0
  5 12  2  0
  5 15  1  0
  6 11  1  0
  6 16  2  0
  7 20  2  0
  8 31  2  0
  8 32  1  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
 10 12  1  0
 14 15  1  0
 14 18  2  0
 15 19  2  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 23 24  2  0
 25 29  2  0
 25 30  1  0
 26 28  2  0
 27 28  1  0
 29 31  1  0
 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3207609

   3-Phenyl-11-{[1-pyridin-4-yl-meth-(E)-ylidene]-amino}-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluor en-4-one

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: 417.43

Molecular Weight (Monoisotopic): 417.1338

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 90.85

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays