SDZ207-179

ID: ALA3436049

PubChem CID: 118738348

Max Phase: Preclinical

Molecular Formula: C31H47N4O5+

Molecular Weight: 555.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1

Standard InChI:  InChI=1S/C31H46N4O5/c1-21(2)39-31(37)27-23(4)32-22(3)26(28(27)24-17-16-18-25-29(24)34-40-33-25)30(36)38-20-15-13-11-9-8-10-12-14-19-35(5,6)7/h16-18,21,28H,8-15,19-20H2,1-7H3/p+1

Standard InChI Key:  MPZILEAILJCTEU-UHFFFAOYSA-O

Molfile:  

     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.7768    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    0.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    1.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3491   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7781   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9215   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6360   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3504   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0649   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7794   -0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4938   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7794    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4938   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  7  8  1  0
 12  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 25  2  0
  5  6  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 15 26  1  0
 15 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  CHG  1  37   1
M  END

Alternative Forms

1. Parent:

   

   ALA3436049

   ---

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: 555.74

Molecular Weight (Monoisotopic): 555.3541

AlogP: 5.78

#Rotatable Bonds: 15

Polar Surface Area: 103.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.45

References

1. Wiśniowska B, Mendyk A, Fijorek K, Glinka A, Polak S..  (2012)  Predictive model for L-type channel inhibition: multichannel block in QT prolongation risk assessment.,  32  [PMID:22761000] [10.1002/jat.2784]

Source

Source(1):

• Scientific Literature