4-bromo-3-[10,15,20-tris(2-bromo-5-hydroxy-phenyl)-21,23-dihydroporphyrin-5-yl]phenol

ID: ALA5192835

PubChem CID: 135456218

Max Phase: Preclinical

Molecular Formula: C44H26Br4N4O4

Molecular Weight: 994.33

Names and Identifiers

Canonical SMILES:  Oc1ccc(Br)c(-c2c3nc(c(-c4cc(O)ccc4Br)c4ccc([nH]4)c(-c4cc(O)ccc4Br)c4nc(c(-c5cc(O)ccc5Br)c5ccc2[nH]5)C=C4)C=C3)c1

Standard InChI:  InChI=1S/C44H26Br4N4O4/c45-29-5-1-21(53)17-25(29)41-33-9-11-35(49-33)42(26-18-22(54)2-6-30(26)46)37-13-15-39(51-37)44(28-20-24(56)4-8-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-19-23(55)3-7-31(27)47/h1-20,49,52-56H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

Standard InChI Key:  NFNQXMWMUGKQBA-LWQDQPMZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192835

   ---

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: 994.33

Molecular Weight (Monoisotopic): 989.8688

AlogP: 13.20

#Rotatable Bonds: 4

Polar Surface Area: 138.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.21

CX Basic pKa: 4.91

CX LogP: 13.08

CX LogD: 13.02

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.10

Np Likeness Score: 0.13

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