(2-Hydroxyphthalocyaninato)zinc(II)

ID: ALA2373171

PubChem CID: 136254397

Max Phase: Preclinical

Molecular Formula: C32H16N8OZn

Molecular Weight: 530.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2]

Standard InChI:  InChI=1S/C32H16N8O.Zn/c41-16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41);/q-2;+2

Standard InChI Key:  LWPBGVZYNYFCCZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 42 49  0  0  0  0  0  0  0  0999 V2000
    0.5009  -15.4688    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    4.2512  -11.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685  -14.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801  -13.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432  -13.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978  -13.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896  -11.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243  -11.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588  -14.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241  -14.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599  -13.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354  -14.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123  -11.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016  -11.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188  -14.6231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054  -12.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543  -10.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826  -10.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060  -15.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344  -15.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661  -13.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661  -12.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992  -13.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899  -12.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -9.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205  -12.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837  -13.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -9.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659  -16.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206  -16.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413  -12.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585  -14.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337  -12.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452  -13.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804  -17.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578  -17.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  7  4  1  0
  8  2  2  0
  9  2  1  0
 10  3  1  0
 11  3  2  0
 12  5  1  0
 13  5  1  0
 14  6  1  0
 15  7  1  0
 16 13  2  0
 17 12  2  0
 18  7  2  0
 19  6  2  0
 20  8  1  0
 21  9  1  0
 22 11  1  0
 23 10  1  0
 24 12  1  0
 25 13  1  0
 26 21  1  0
 27 19  1  0
 28 18  1  0
 29 20  1  0
 30 28  2  0
 31 27  2  0
 32 29  2  0
 33 26  2  0
 34 23  1  0
 35 22  1  0
 36 25  1  0
 37 24  1  0
 38 32  1  0
 39 36  2  0
 40 37  2  0
 41 34  2  0
 42 35  2  0
 25 24  2  0
 16  8  1  0
 17 11  1  0
 15  9  2  0
 19 18  1  0
 14 10  2  0
 22 23  2  0
 21 20  2  0
 40 39  1  0
 30 31  1  0
 41 42  1  0
 32 33  1  0
M  CHG  3   1   2   4  -1   5  -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: 530.55

Molecular Weight (Monoisotopic): 530.1604

AlogP: 6.57

#Rotatable Bonds: ┄

Polar Surface Area: 129.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 6.18

Aromatic Rings: 7

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: 0.03

References

1. Hu M, Brasseur N, Yildiz SZ, van Lier JE, Leznoff CC..  (1998)  Hydroxyphthalocyanines as potential photodynamic agents for cancer therapy.,  41  (11): [PMID:9599230] [10.1021/jm970336s]

Source

Source(1):

• Scientific Literature