| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192835
Max Phase: Preclinical
Molecular Formula: C44H26Br4N4O4
Molecular Weight: 994.33
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Br)c(-c2c3nc(c(-c4cc(O)ccc4Br)c4ccc([nH]4)c(-c4cc(O)ccc4Br)c4nc(c(-c5cc(O)ccc5Br)c5ccc2[nH]5)C=C4)C=C3)c1
Standard InChI: InChI=1S/C44H26Br4N4O4/c45-29-5-1-21(53)17-25(29)41-33-9-11-35(49-33)42(26-18-22(54)2-6-30(26)46)37-13-15-39(51-37)44(28-20-24(56)4-8-32(28)48)40-16-14-38(52-40)43(36-12-10-34(41)50-36)27-19-23(55)3-7-31(27)47/h1-20,49,52-56H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
Standard InChI Key: NFNQXMWMUGKQBA-LWQDQPMZSA-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: 994.33 | Molecular Weight (Monoisotopic): 989.8688 | AlogP: 13.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 4.91 | CX LogP: 13.08 | CX LogD: 13.02 |
| Aromatic Rings: 7 | Heavy Atoms: 56 | QED Weighted: 0.10 | Np Likeness Score: 0.13 |
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):