| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3233855
Max Phase: Preclinical
Molecular Formula: C23H24N2O3
Molecular Weight: 376.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc(=O)cc2n(CC=C(C)C)c3cccc(C(=O)O)c3nc1-2
Standard InChI: InChI=1S/C23H24N2O3/c1-14(2)8-9-16-12-17(26)13-20-21(16)24-22-18(23(27)28)6-5-7-19(22)25(20)11-10-15(3)4/h5-8,10,12-13H,9,11H2,1-4H3,(H,27,28)
Standard InChI Key: JFKYKQNFSATCFS-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Mycolicibacterium vaccae 371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.46 | Molecular Weight (Monoisotopic): 376.1787 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.71 | CX Basic pKa: 1.59 | CX LogP: 4.82 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 0.92 |
References
| 1. Heine D, Martin K, Hertweck C.. (2014) Genomics-guided discovery of endophenazines from Kitasatospora sp. HKI 714., 77 (4): [PMID:24617951] [10.1021/np400915p] |
Source
Source(1):