5,20-Bis-phenyl-12,13-carboxylatomethoxy-21-thiaporphyrin

ID: ALA259371

Chembl Id: CHEMBL259371

PubChem CID: 136036680

Max Phase: Preclinical

Molecular Formula: C36H25N3O6S

Molecular Weight: 627.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: thiaporphyrin

Synonyms from Alternative Forms(1):thiaporphyrin

Canonical SMILES:  O=C(O)COc1c(OCC(=O)O)c2cc3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(cc1s2)C=C4)C=C3

Standard InChI:  InChI=1S/C36H25N3O6S/c40-31(41)19-44-35-29-17-23-11-13-25(37-23)33(21-7-3-1-4-8-21)27-15-16-28(39-27)34(22-9-5-2-6-10-22)26-14-12-24(38-26)18-30(46-29)36(35)45-20-32(42)43/h1-18,39H,19-20H2,(H,40,41)(H,42,43)/b23-17-,24-18-,29-17-,30-18-,33-25-,33-27-,34-26-,34-28-

Standard InChI Key:  QAXWWAXFJYWQEB-HEEUBDLBSA-N

Alternative Forms

1. Parent:

   

   ALA259371

   THIAPORPHYRIN

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: 627.68

Molecular Weight (Monoisotopic): 627.1464

AlogP: 7.65

#Rotatable Bonds: 8

Polar Surface Area: 134.63

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.70

CX Basic pKa: 5.07

CX LogP: 5.61

CX LogD: 1.33

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.16

References

1. Ngen EJ, Daniels TS, Murthy RS, Detty MR, You Y..  (2008)  Core-modified porphyrins. Part 6: Effects of lipophilicity and core structures on physicochemical and biological properties in vitro.,  16  (6): [PMID:18164203] [10.1016/j.bmc.2007.12.023]

Source

Source(1):

• Scientific Literature