5,15-Di((3-carboxypropoxyl)phenyl)bacteriochlorin

ID: ALA4514770

PubChem CID: 148889815

Max Phase: Preclinical

Molecular Formula: C40H38N4O6

Molecular Weight: 670.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1

Standard InChI:  InChI=1S/C40H38N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11,14-15,18,21-24,41,44H,3-4,9-10,12-13,16-17,19-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-

Standard InChI Key:  PERPJOBCADUINK-OXMALSCHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514770

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 670.77

Molecular Weight (Monoisotopic): 670.2791

AlogP: 7.71

#Rotatable Bonds: 12

Polar Surface Area: 150.42

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: 6.28

CX LogP: 2.91

CX LogD: 0.57

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.02

References

1. Zhu W, Gao YH, Liao PY, Chen DY, Sun NN, Nguyen Thi PA, Yan YJ, Wu XF, Chen ZL..  (2018)  Comparison between porphin, chlorin and bacteriochlorin derivatives for photodynamic therapy: Synthesis, photophysical properties, and biological activity.,  160  [PMID:30336449] [10.1016/j.ejmech.2018.10.005]

Source

Source(1):

• Scientific Literature