heptasodium 6,7,15,16,24,25,33,34-octakis(3-carboxy-5-carboxylatophenoxy)-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) sodium

ID: ALA2146080

PubChem CID: 71454594

Max Phase: Preclinical

Molecular Formula: C96H39N8Na9O40Zn

Molecular Weight: 1955.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])c1cc(Oc2cc3c(cc2Oc2cc(C(=O)[O-])cc(C(=O)O)c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]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.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn+2]

Standard InChI:  InChI=1S/C96H50N8O40.9Na.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,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;/q;9*+1;+2/p-11

Standard InChI Key:  WABSTJYKBQFPCG-UHFFFAOYSA-C

Molfile:  

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 79 95  1  0
 80 96  1  0
 81 97  1  0
 82 92  1  0
 83 93  1  0
 84 52  1  0
 85 50  1  0
 86 56  1  0
 87 54  1  0
 88 51  1  0
 89 57  1  0
 90 53  1  0
 91 55  1  0
 92 36  1  0
 93 37  1  0
 94 38  1  0
 95 39  1  0
 96 40  1  0
 97 41  1  0
 98 78  2  0
 99 78  1  0
100 79  2  0
101 79  1  0
102 80  2  0
103 80  1  0
104 81  2  0
105 81  1  0
106 76  2  0
107 76  1  0
108 77  2  0
109 77  1  0
110 82  2  0
111 82  1  0
112 83  2  0
113 83  1  0
114 59  1  0
115 65  1  0
116 62  1  0
117 58  1  0
118 61  1  0
119 64  1  0
120 63  1  0
121 60  1  0
122 58  2  0
123 59  2  0
124 60  2  0
125 61  2  0
126 62  2  0
127 63  2  0
128 64  2  0
129 65  2  0
130 66  2  0
131 67  2  0
132 68  2  0
133 69  2  0
134 70  2  0
135 71  2  0
136 72  2  0
137 73  2  0
138 70  1  0
139 69  1  0
140 72  1  0
141 67  1  0
142 66  1  0
143 71  1  0
144 73  1  0
145 68  1  0
 11 17  1  0
 25 24  2  0
 10 16  1  0
  9 15  2  0
 19 18  1  0
  8 14  2  0
 22 23  2  0
 20 21  2  0
 36 37  1  0
 28 29  1  0
 40 41  1  0
 38 39  1  0
 47 90  2  0
 43 84  2  0
 45 88  2  0
 49 85  2  0
 48 89  2  0
 46 86  2  0
 44 91  2  0
 42 87  2  0
M  CHG  8   1   1 114  -1 115  -1 116  -1 117  -1 118  -1 119  -1 120  -1
M  CHG  8 121  -1 142  -1 143  -1 145  -1 146   1 147   1 148   1 149   1
M  CHG  5 150   1 151   1 152   1 153   1 154   2
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: 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