3,6-Bis-dimethylamino-10-{3-[4-(10,15,20-triphenyl-porphyrin-5-yl)-phenoxy]-propyl}-acridinium iodide

ID: ALA593906

Chembl Id: CHEMBL593906

PubChem CID: 135971427

Max Phase: Preclinical

Molecular Formula: C64H54IN7O

Molecular Weight: 937.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c2c1.[I-]

Standard InChI:  InChI=1S/C64H54N7O.HI/c1-69(2)48-25-21-46-39-47-22-26-49(70(3)4)41-60(47)71(59(46)40-48)37-14-38-72-50-27-23-45(24-28-50)64-57-35-33-55(67-57)62(43-17-10-6-11-18-43)53-31-29-51(65-53)61(42-15-8-5-9-16-42)52-30-32-54(66-52)63(44-19-12-7-13-20-44)56-34-36-58(64)68-56;/h5-13,15-36,39-41,65,68H,14,37-38H2,1-4H3;1H/q+1;/p-1/b61-51-,61-52-,62-53-,62-55-,63-54-,63-56-,64-57-,64-58-;

Standard InChI Key:  KRFWPBFDQYFNTM-YGHSGHHUSA-M

Molecule Features

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: 937.18

Molecular Weight (Monoisotopic): 936.4384

AlogP: 14.52

#Rotatable Bonds: 11

Polar Surface Area: 76.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.21

CX LogP: 10.02

CX LogD: 10.02

Aromatic Rings: 10

Heavy Atoms: 72

QED Weighted: 0.08

Np Likeness Score: -0.17

References

1. Ngen EJ, Rajaputra P, You Y..  (2009)  Evaluation of delocalized lipophilic cationic dyes as delivery vehicles for photosensitizers to mitochondria.,  17  (18): [PMID:19692249] [10.1016/j.bmc.2009.07.074]

Source

Source(1):

• Scientific Literature