5-[15-(3-hydroxy-4-iodo-phenyl)-21,23-dihydroporphyrin-5-yl]-2-iodo-phenol

ID: ALA5209409

PubChem CID: 168297534

Max Phase: Preclinical

Molecular Formula: C32H20I2N4O2

Molecular Weight: 746.35

Names and Identifiers

Canonical SMILES:  Oc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(I)c(O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)ccc1I

Standard InChI:  InChI=1S/C32H20I2N4O2/c33-23-7-1-17(13-29(23)39)31-25-9-3-19(35-25)15-21-5-11-27(37-21)32(18-2-8-24(34)30(40)14-18)28-12-6-22(38-28)16-20-4-10-26(31)36-20/h1-16,35,38-40H/b19-15-,20-16-,21-15-,22-16-,31-25-,31-26-,32-27-,32-28-

Standard InChI Key:  KLJLSTTYPHCSEK-UNZCPYMPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209409

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 746.35

Molecular Weight (Monoisotopic): 745.9676

AlogP: 8.61

#Rotatable Bonds: 2

Polar Surface Area: 97.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.80

CX Basic pKa: 5.27

CX LogP: 9.18

CX LogD: 9.02

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: 0.19

References

1. 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]

Source

Source(1):

• Scientific Literature