[6-Diethylamino-9-(2-{3-[4-(10,15,20-triphenyl-porphyrin-5-yl)-phenoxy]-propoxycarbonyl}-phenyl)-xanthen-3-ylidene]-diethyl-ammonium iodide

ID: ALA593876

Chembl Id: CHEMBL593876

PubChem CID: 46225652

Max Phase: Preclinical

Molecular Formula: C75H65IN6O4

Molecular Weight: 1114.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[I-]

Standard InChI:  InChI=1S/C75H64N6O4.HI/c1-5-80(6-2)53-31-35-58-68(47-53)85-69-48-54(81(7-3)8-4)32-36-59(69)74(58)56-27-18-19-28-57(56)75(82)84-46-20-45-83-55-33-29-52(30-34-55)73-66-43-41-64(78-66)71(50-23-14-10-15-24-50)62-39-37-60(76-62)70(49-21-12-9-13-22-49)61-38-40-63(77-61)72(51-25-16-11-17-26-51)65-42-44-67(73)79-65;/h9-19,21-44,47-48,82H,5-8,20,45-46H2,1-4H3;1H/b70-60-,70-61-,71-62-,71-64-,72-63-,72-65-,73-66-,73-67-;

Standard InChI Key:  YELLPNUIGYZHSI-XWSDMCGASA-N

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: 1114.38

Molecular Weight (Monoisotopic): 1113.5062

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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