6,7,15,16,24,25,33,34-octakis(3,5-dicarboxyphenoxy)-2,11,20,29,38,39,40,41-octaaza-1-zincadodecacyclo[19.17.1.1^{1,12}.1^{3,37}.0^{2,10}.0^{4,9}.0^{13,18}.0^{22,27}.0^{28,39}.0^{30,38}.0^{31,36}.0^{19,41}]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene-2,39-bis(ylium)

ID: ALA2373150

PubChem CID: 17748954

Max Phase: Preclinical

Molecular Formula: C96H48N8O40Zn

Molecular Weight: 1955.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(Oc2cc3c(cc2Oc2cc(C(=O)O)cc(C(=O)O)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cc(C(=O)O)cc(C(=O)O)c6)c(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc52)-c2cc(Oc5cc(C(=O)O)cc(C(=O)O)c5)c(Oc5cc(C(=O)O)cc(C(=O)O)c5)cc2-4)c2cc(Oc4cc(C(=O)O)cc(C(=O)O)c4)c(Oc4cc(C(=O)O)cc(C(=O)O)c4)cc32)cc(C(=O)O)c1.[Zn+2]

Standard InChI:  InChI=1S/C96H50N8O40.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;/h1-32H,(H18,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136);/q;+2/p-2

Standard InChI Key:  YRZWSGWNLFSCCX-UHFFFAOYSA-L

Molfile:  

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136 69  1  0
137 59  1  0
138 70  1  0
139 64  1  0
140 71  1  0
141 61  1  0
142 72  1  0
143 65  1  0
144 73  1  0
145 58  1  0
 17 11  1  0
 24 25  2  0
 16 10  1  0
 15  9  2  0
 18 19  1  0
 14  8  2  0
 23 22  2  0
 21 20  2  0
 37 36  1  0
 29 28  1  0
 41 40  1  0
 39 38  1  0
 90 48  1  0
 84 46  1  0
 88 44  2  0
 85 42  2  0
 89 56  2  0
 86 54  1  0
 91 52  1  0
 87 50  2  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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1955.47

Molecular Weight (Monoisotopic): 1954.2124

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Liu W, Jensen TJ, Fronczek FR, Hammer RP, Smith KM, Vicente MG..  (2005)  Synthesis and cellular studies of nonaggregated water-soluble phthalocyanines.,  48  (4): [PMID:15715471] [10.1021/jm049375b]

Source

Source(1):

• Scientific Literature