(phthalocyaninato)zinc(II)

ID: ALA2373172

Cas Number: 14320-04-8

PubChem CID: 114933

Max Phase: Preclinical

Molecular Formula: C32H16N8Zn

Molecular Weight: 514.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: [Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21

Standard InChI: InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2

Standard InChI Key: PODBBOVVOGJETB-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 41 48  0  0  0  0  0  0  0  0999 V2000
    0.5598   -5.7161    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    3.5943   -2.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -3.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -3.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -4.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -4.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -4.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -3.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   -4.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -6.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  7  4  1  0
  8  3  1  0
  9  2  1  0
 10  2  2  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  9  1  0
 21  8  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 23  1  0
 33 22  1  0
 34 25  1  0
 35 24  1  0
 36 33  2  0
 37 30  2  0
 38 31  2  0
 39 34  2  0
 40 35  2  0
 41 32  2  0
 25 24  2  0
 16 10  1  0
 17 11  1  0
 15  9  2  0
 19 18  1  0
 14  8  2  0
 22 21  2  0
 20 23  2  0
 40 39  1  0
 28 29  1  0
 37 36  1  0
 41 38  1  0
M  CHG  3   1   2   4  -1   5  -1
M  END

Associated Targets(non-human)

EMT6 (738 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (11336 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 514.55	Molecular Weight (Monoisotopic): 514.1654	AlogP: 6.87	#Rotatable Bonds: ┄
Polar Surface Area: 108.92	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.61	CX Basic pKa: ┄	CX LogP: 6.49	CX LogD: 6.49
Aromatic Rings: 7	Heavy Atoms: 40	QED Weighted: 0.23	Np Likeness Score: -0.17

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]
2. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1]
3. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani. (2020) Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen, [10.6019/CHEMBL4495564]
4. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen. (2020) Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort, [10.6019/CHEMBL4495565]
5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148]

(phthalocyaninato)zinc(II)

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source