| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470929
Max Phase: Preclinical
Molecular Formula: C32H34N6S2
Molecular Weight: 566.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)nc(NCCCN1CCN(CCCNc3nc4ccccc4c4sccc34)CC1)c1ccsc12
Standard InChI: InChI=1S/C32H34N6S2/c1-3-9-27-23(7-1)29-25(11-21-39-29)31(35-27)33-13-5-15-37-17-19-38(20-18-37)16-6-14-34-32-26-12-22-40-30(26)24-8-2-4-10-28(24)36-32/h1-4,7-12,21-22H,5-6,13-20H2,(H,33,35)(H,34,36)
Standard InChI Key: WSAYIDGGABNHLJ-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium vinckei 20 Activities
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: 566.80 | Molecular Weight (Monoisotopic): 566.2286 | AlogP: 7.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 56.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 5.96 | CX LogD: 5.15 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -1.01 |
References
| 1. Chu XM, Wang C, Liu W, Liang LL, Gong KK, Zhao CY, Sun KL.. (2019) Quinoline and quinolone dimers and their biological activities: An overview., 161 [PMID:30343191] [10.1016/j.ejmech.2018.10.035] |
Source
Source(1):