| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202776
Max Phase: Preclinical
Molecular Formula: C32H20I2N4O2
Molecular Weight: 746.35
Associated Items:
Representations
Canonical SMILES: Oc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(O)c4I)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1I
Standard InChI: InChI=1S/C32H20I2N4O2/c33-31-21(3-1-5-27(31)39)29-23-11-7-17(35-23)15-19-9-13-25(37-19)30(22-4-2-6-28(40)32(22)34)26-14-10-20(38-26)16-18-8-12-24(29)36-18/h1-16,35,38-40H/b17-15-,18-16-,19-15-,20-16-,29-23-,29-24-,30-25-,30-26-
Standard InChI Key: XJURBSZGINTDKF-LKZIIFATSA-N
Associated Targets(Human)
WiDr 1835 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 746.35 | Molecular Weight (Monoisotopic): 745.9676 | AlogP: 8.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 5.09 | CX LogP: 9.18 | CX LogD: 9.03 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: 0.15 |
References
| 1. 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):