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ID: ALA3233852
Max Phase: Preclinical
Molecular Formula: C15H12N2O3
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2ccccc2Nc2c(C(=O)O)cccc21
Standard InChI: InChI=1S/C15H12N2O3/c1-9(18)17-12-7-3-2-6-11(12)16-14-10(15(19)20)5-4-8-13(14)17/h2-8,16H,1H3,(H,19,20)
Standard InChI Key: OTRRZLYYKZUVRM-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Mycolicibacterium vaccae 371 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 268.27 | Molecular Weight (Monoisotopic): 268.0848 | AlogP: 3.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.64 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.23 |
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):