methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide

ID: ALA4475057

PubChem CID: 155537367

Max Phase: Preclinical

Molecular Formula: C46H38I3N7O2

Molecular Weight: 720.86

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]

Standard InChI: InChI=1S/C46H37N7O2.3HI/c1-51-23-17-30(18-24-51)43-36-11-9-34(47-36)42(29-5-7-33(8-6-29)46(54)55-4)35-10-12-37(48-35)44(31-19-25-52(2)26-20-31)39-14-16-41(50-39)45(40-15-13-38(43)49-40)32-21-27-53(3)28-22-32;;;/h5-28H,1-4H3,(H,47,48,49,50);3*1H/q+2;;;/p-2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;

Standard InChI Key: QOTWAOHRNODSJD-ORXJBRDVSA-L

Molfile:

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M  CHG  6   1  -1  29   1  41   1  47   1  57  -1  58  -1
M  END

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

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: 720.86	Molecular Weight (Monoisotopic): 720.3071	AlogP: 7.58	#Rotatable Bonds: 5
Polar Surface Area: 95.30	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 4.73	CX LogP: -4.26	CX LogD: -4.26
Aromatic Rings: 7	Heavy Atoms: 55	QED Weighted: 0.14	Np Likeness Score: 0.02

References

1. Sobotta L, Skupin-Mrugalska P, Piskorz J, Mielcarek J.. (2019) Porphyrinoid photosensitizers mediated photodynamic inactivation against bacteria., 175 [PMID:31096157] [10.1016/j.ejmech.2019.04.057]
2. Janas K, Boniewska-Bernacka E, Dyrda G, Słota R.. (2021) Porphyrin and phthalocyanine photosensitizers designed for targeted photodynamic therapy of colorectal cancer., 30 [PMID:33341498] [10.1016/j.bmc.2020.115926]

methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source