| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275217
Max Phase: Preclinical
Molecular Formula: C33H32N8O4
Molecular Weight: 604.67
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCN(c3nc(Nc4ccc(C#N)cc4)nc(Oc4cccc5cccnc45)n3)CC2)c(OC)c1OC
Standard InChI: InChI=1S/C33H32N8O4/c1-42-27-14-11-24(29(43-2)30(27)44-3)21-40-16-18-41(19-17-40)32-37-31(36-25-12-9-22(20-34)10-13-25)38-33(39-32)45-26-8-4-6-23-7-5-15-35-28(23)26/h4-15H,16-19,21H2,1-3H3,(H,36,37,38,39)
Standard InChI Key: WMWMFNJWYPETGM-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus 103 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: 604.67 | Molecular Weight (Monoisotopic): 604.2547 | AlogP: 5.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 130.78 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.37 | CX Basic pKa: 6.18 | CX LogP: 6.05 | CX LogD: 6.03 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: -1.44 |
References
| 1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S.. (2021) Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives., 64 (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318] |
Source
Source(1):