5,15-Di((3-carboxypropoxyl-4-methoxyl)phenyl)bacteriochlorin

ID: ALA4516354

PubChem CID: 148573852

Max Phase: Preclinical

Molecular Formula: C42H42N4O8

Molecular Weight: 730.82

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)cc1OCCCC(=O)O

Standard InChI: InChI=1S/C42H42N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-9,12-13,16-18,21-24,43,46H,3-6,10-11,14-15,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-

Standard InChI Key: MXKAFBKKPNWYGE-BJJSMMANSA-N

Molfile:

 
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M  END

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

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: 730.82	Molecular Weight (Monoisotopic): 730.3003	AlogP: 7.72	#Rotatable Bonds: 14
Polar Surface Area: 168.88	Molecular Species: ACID	HBA: 8	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.87	CX Basic pKa: 6.28	CX LogP: 2.33	CX LogD: -0.01
Aromatic Rings: 5	Heavy Atoms: 54	QED Weighted: 0.08	Np Likeness Score: 0.09

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]

5,15-Di((3-carboxypropoxyl-4-methoxyl)phenyl)bacteriochlorin

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source