| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271598
Max Phase: Preclinical
Molecular Formula: C15H10N2O3
Molecular Weight: 266.26
Associated Items:
Representations
Canonical SMILES: c1cncc(-c2ncc(-c3ccc4c(c3)OCO4)o2)c1
Standard InChI: InChI=1S/C15H10N2O3/c1-2-11(7-16-5-1)15-17-8-14(20-15)10-3-4-12-13(6-10)19-9-18-12/h1-8H,9H2
Standard InChI Key: SDHIXARCLVIOJM-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium kansasii 6484 Activities
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium avium 4587 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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Properties
| Molecular Weight: 266.26 | Molecular Weight (Monoisotopic): 266.0691 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.72 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.83 |
References
| 1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK.. (2017) Drug development against tuberculosis: Impact of alkaloids., 137 [PMID:28628823] [10.1016/j.ejmech.2017.06.005] |
Source
Source(1):