4-[10-(4-carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid

ID: ALA4475856

PubChem CID: 155538047

Max Phase: Preclinical

Molecular Formula: C46H34N6O4+2

Molecular Weight: 734.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C46H32N6O4/c1-51-23-19-29(20-24-51)43-37-15-13-35(48-37)41(27-3-7-31(8-4-27)45(53)54)33-11-12-34(47-33)42(28-5-9-32(10-6-28)46(55)56)36-14-16-38(49-36)44(40-18-17-39(43)50-40)30-21-25-52(2)26-22-30/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56)/p+2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-

Standard InChI Key:  UPFGUJOYKSRDKN-JAAFTSFNSA-P

Molfile:  

 
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M  CHG  2  28   1  46   1
M  END

Alternative Forms

1. Parent:

   

   ALA4475856

   ---

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: 734.82

Molecular Weight (Monoisotopic): 734.2631

AlogP: 8.37

#Rotatable Bonds: 6

Polar Surface Area: 139.72

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 4.89

CX LogP: -1.10

CX LogD: -0.25

Aromatic Rings: 7

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: 0.06

References

1. Sobotta L, Skupin-Mrugalska P, Piskorz J, Mielcarek J..  (2019)  Porphyrinoid photosensitizers mediated photodynamic inactivation against bacteria.,  175  [PMID:31096157] [10.1016/j.ejmech.2019.04.057]

Source

Source(1):

• Scientific Literature