| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233854
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\Cc1cccc2nc3cccc(C(=O)O)c3nc12)CO
Standard InChI: InChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+
Standard InChI Key: VJNPRSAWVPWWEV-DHZHZOJOSA-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 |
|---|
Mycolicibacterium fortuitum 1335 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium aurum 354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 2.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.31 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: -0.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 1.11 |
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):