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

ID: ALA5183485

PubChem CID: 135499927

Max Phase: Preclinical

Molecular Formula: C32H20Br2N4O2

Molecular Weight: 652.35

Names and Identifiers

Canonical SMILES:  Oc1ccc(Br)c(-c2c3nc(cc4ccc([nH]4)c(-c4cc(O)ccc4Br)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1

Standard InChI:  InChI=1S/C32H20Br2N4O2/c33-25-7-5-21(39)15-23(25)31-27-9-1-17(35-27)13-18-2-10-29(36-18)32(24-16-22(40)6-8-26(24)34)30-12-4-20(38-30)14-19-3-11-28(31)37-19/h1-16,35,38-40H/b17-13-,18-13-,19-14-,20-14-,31-27-,31-28-,32-29-,32-30-

Standard InChI Key:  PBQVOHAZHMMQFZ-ALKMYCTKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183485

   ---

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: 652.35

Molecular Weight (Monoisotopic): 649.9953

AlogP: 8.93

#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: 8.51

CX Basic pKa: 5.08

CX LogP: 8.86

CX LogD: 8.82

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 0.27

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