SID525275

ID: ALA3391965

PubChem CID: 118725121

Max Phase: Preclinical

Molecular Formula: C28H28Cl2N6O8

Molecular Weight: 448.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccn2c(N3CCCC3)[n+]3c4ccccc4n4c(N5CCCC5)[n+]5ccccc5c4c3c2c1

Standard InChI:  InChI=1S/C28H28N6.2ClHO4/c1-2-12-22-21(11-1)33-25(23-13-3-5-19-31(23)27(33)29-15-7-8-16-29)26-24-14-4-6-20-32(24)28(34(22)26)30-17-9-10-18-30;2*2-1(3,4)5/h1-6,11-14,19-20H,7-10,15-18H2;2*(H,2,3,4,5)/q+2;;/p-2

Standard InChI Key:  WXAYMNRECJGPEI-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.3482   -2.5714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -3.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -0.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    1.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6131   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -2.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  2  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  6 10  2  0
 11 17  1  0
 11 19  1  0
 11 21  1  0
 12 18  1  0
 12 20  1  0
 12 22  2  0
 13 21  2  0
 13 23  1  0
 13 29  1  0
 14 22  1  0
 14 24  1  0
 14 30  1  0
 15 21  1  0
 15 33  1  0
 15 34  1  0
 16 22  1  0
 16 35  1  0
 16 36  1  0
 17 18  1  0
 17 23  2  0
 18 24  2  0
 19 20  2  0
 19 25  1  0
 20 26  1  0
 23 27  1  0
 24 28  1  0
 25 31  2  0
 26 32  2  0
 27 37  2  0
 28 38  2  0
 29 39  2  0
 30 40  2  0
 31 32  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 37 39  1  0
 38 40  1  0
 41 42  1  0
 43 44  1  0
M  CHG  4   2  -1   7  -1  12   1  13   1
M  END

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: 448.57

Molecular Weight (Monoisotopic): 448.2364

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 23.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.00

CX LogD: -1.00

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays