| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270651
Max Phase: Preclinical
Molecular Formula: C43H38N4O3
Molecular Weight: 658.80
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C(NN(c2ccccc2)c2ccccc2)c2ccccc2)c(OC)c1OC
Standard InChI: InChI=1S/C43H38N4O3/c1-48-37-30-29-36(40(49-2)41(37)50-3)43-44-38(31-19-9-4-10-20-31)39(32-21-11-5-12-22-32)46(43)42(33-23-13-6-14-24-33)45-47(34-25-15-7-16-26-34)35-27-17-8-18-28-35/h4-30,42,45H,1-3H3
Standard InChI Key: NJLCWJSDLPPTDJ-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 658.80 | Molecular Weight (Monoisotopic): 658.2944 | AlogP: 9.80 | #Rotatable Bonds: 12 |
| Polar Surface Area: 60.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 10.02 | CX LogD: 10.02 |
| Aromatic Rings: 7 | Heavy Atoms: 50 | QED Weighted: 0.13 | Np Likeness Score: -0.29 |
References
| 1. Shaveta, Mishra S, Singh P.. (2016) Hybrid molecules: The privileged scaffolds for various pharmaceuticals., 124 [PMID:27598238] [10.1016/j.ejmech.2016.08.039] |
Source
Source(1):