(2,3-Dihydroxyphthalocyaninato)zinc(II)

ID: ALA2373170

PubChem CID: 136254396

Max Phase: Preclinical

Molecular Formula: C32H16N8O2Zn

Molecular Weight: 546.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc2c(cc1O)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Zn+2]

Standard InChI:  InChI=1S/C32H16N8O2.Zn/c41-23-13-21-22(14-24(23)42)32-39-30-20-12-6-4-10-18(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-5-11-19(17)29(36-27)38-31(21)40-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42);/q-2;+2

Standard InChI Key:  KSFLEOBLSHFBAI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 43 50  0  0  0  0  0  0  0  0999 V2000
    0.9723   -9.2518    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    4.8997   -5.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -6.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892   -6.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   -6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -5.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -8.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -8.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -7.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -8.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -5.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -6.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3320   -4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -4.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -9.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -7.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -6.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -7.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886   -6.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   -7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -2.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162  -10.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734  -10.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358  -10.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057  -10.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -6.5079    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  1  0
  9  2  2  0
 10  3  1  0
 11  3  2  0
 12  5  1  0
 13  5  1  0
 14  7  1  0
 15  6  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 20  1  0
 28 27  2  0
 29 26  2  0
 30 19  1  0
 31 18  1  0
 32 31  2  0
 33 30  2  0
 34 29  1  0
 35 28  1  0
 36 25  1  0
 37 24  1  0
 38 23  1  0
 39 22  1  0
 40 37  2  0
 41 38  2  0
 42 39  2  0
 43 36  2  0
 25 24  2  0
 16  9  1  0
 17 11  1  0
 14  8  2  0
 19 18  1  0
 15 10  2  0
 22 23  2  0
 20 21  2  0
 40 43  1  0
 32 33  1  0
 41 42  1  0
 29 28  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: 546.55

Molecular Weight (Monoisotopic): 546.1553

AlogP: 6.28

#Rotatable Bonds: ┄

Polar Surface Area: 149.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.95

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.78

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: 0.02

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