| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183485
Max Phase: Preclinical
Molecular Formula: C32H20Br2N4O2
Molecular Weight: 652.35
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Br)c(-c2c3nc(cc4ccc([nH]4)c(-c4cc(O)ccc4Br)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
Standard InChI: InChI=1S/C32H20Br2N4O2/c33-25-7-5-21(39)15-23(25)31-27-9-1-17(35-27)13-18-2-10-29(36-18)32(24-16-22(40)6-8-26(24)34)30-12-4-20(38-30)14-19-3-11-28(31)37-19/h1-16,35,38-40H/b17-13-,18-13-,19-14-,20-14-,31-27-,31-28-,32-29-,32-30-
Standard InChI Key: PBQVOHAZHMMQFZ-ALKMYCTKSA-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: 652.35 | Molecular Weight (Monoisotopic): 649.9953 | AlogP: 8.93 | #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: 8.51 | CX Basic pKa: 5.08 | CX LogP: 8.86 | CX LogD: 8.82 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: 0.27 |
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):