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ID: ALA4175439
Max Phase: Preclinical
Molecular Formula: C11H16N4O2
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)NNC(=O)c1ccncc1
Standard InChI: InChI=1S/C11H16N4O2/c1-2-3-6-13-11(17)15-14-10(16)9-4-7-12-8-5-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17)
Standard InChI Key: DBIBZOIPPZTLEA-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
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Mycobacterium tuberculosis 203094 Activities
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Mycobacterium kansasii 6484 Activities
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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: 236.27 | Molecular Weight (Monoisotopic): 236.1273 | AlogP: 0.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.96 | CX Basic pKa: 3.18 | CX LogP: 0.23 | CX LogD: 0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: -2.00 |
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):