| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4165123
Max Phase: Preclinical
Molecular Formula: C10H12N4O
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1nnc(-c2ccncc2)o1
Standard InChI: InChI=1S/C10H12N4O/c1-2-5-12-10-14-13-9(15-10)8-3-6-11-7-4-8/h3-4,6-7H,2,5H2,1H3,(H,12,14)
Standard InChI Key: XFFOWBLVIGMKLN-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycobacterium kansasii 6484 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: 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: 204.23 | Molecular Weight (Monoisotopic): 204.1011 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.74 | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -1.76 |
References
| 1. Vosátka R, Krátký M, Švarcová M, Janoušek J, Stolaříková J, Madacki J, Huszár S, Mikušová K, Korduláková J, Trejtnar F, Vinšová J.. (2018) New lipophilic isoniazid derivatives and their 1,3,4-oxadiazole analogues: Synthesis, antimycobacterial activity and investigation of their mechanism of action., 151 [PMID:29679902] [10.1016/j.ejmech.2018.04.017] |
Source
Source(1):