| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2403178
Max Phase: Preclinical
Molecular Formula: C44H31F5I3N7
Molecular Weight: 752.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
Standard InChI: InChI=1S/C44H30F5N7.3HI/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26;;;/h4-23H,1-3H3,(H,50,51,52,53);3*1H/q+2;;;/p-2/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+;;;
Standard InChI Key: MNCBKODAUJPODP-HUFQUOEXSA-L
Associated Targets(non-human)
Escherichia coli 133304 Activities
Staphylococcus warneri 476 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 752.77 | Molecular Weight (Monoisotopic): 752.2545 | AlogP: 8.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.80 | CX LogP: -3.55 | CX LogD: -3.55 |
| Aromatic Rings: 7 | Heavy Atoms: 56 | QED Weighted: 0.08 | Np Likeness Score: -0.05 |
References
| 1. Alves E, Faustino MA, Tomé JP, Neves MG, Tomé AC, Cavaleiro JA, Cunha A, Gomes NC, Almeida A.. (2013) Nucleic acid changes during photodynamic inactivation of bacteria by cationic porphyrins., 21 (14): [PMID:23719285] [10.1016/j.bmc.2013.04.065] |
| 2. 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] |
| 3. Janas K, Boniewska-Bernacka E, Dyrda G, Słota R.. (2021) Porphyrin and phthalocyanine photosensitizers designed for targeted photodynamic therapy of colorectal cancer., 30 [PMID:33341498] [10.1016/j.bmc.2020.115926] |
Source
Source(1):