(2,9-Dihydroxyphthalocyaninato)zinc(II)

ID: ALA2373173

PubChem CID: 136244450

Max Phase: Preclinical

Molecular Formula: C32H16N8O2Zn

Molecular Weight: 546.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccc(O)cc21.[Zn+2]

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

Standard InChI Key:  AHJJTKANTVJLAR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 43 50  0  0  0  0  0  0  0  0999 V2000
    0.7661  -11.1964    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    4.1192   -8.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480  -10.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -9.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -9.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800  -10.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -7.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278  -11.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970  -11.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255  -10.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -8.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -8.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056  -10.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -8.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962  -10.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -9.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -9.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -7.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735  -11.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031  -11.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -9.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -9.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721  -10.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684   -8.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635   -9.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -6.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -6.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -5.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -8.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933  -12.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333  -10.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352  -12.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -4.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -9.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254  -13.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -9.1428    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  6  2  0
 19  7  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 19  1  0
 27 18  1  0
 28 27  2  0
 29 26  2  0
 30 21  1  0
 31 20  1  0
 32 31  2  0
 33 30  2  0
 34 28  1  0
 35 22  1  0
 36 25  1  0
 37 24  1  0
 38 23  1  0
 39 32  1  0
 40 37  2  0
 41 38  2  0
 42 35  2  0
 43 36  2  0
 25 24  2  0
 16  8  1  0
 17 11  1  0
 19 18  1  0
 15 10  2  0
 14  9  2  0
 22 23  2  0
 21 20  2  0
 40 43  1  0
 28 29  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: 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: 8.99

CX Basic pKa: 0.07

CX LogP: 5.88

CX LogD: 5.87

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.08

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