ID: ALA3113795
Max Phase: Preclinical
Molecular Formula: C11H13N3O3
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/N=N/C(=O)Nc1ccc(C)cc1
Standard InChI: InChI=1S/C11H13N3O3/c1-3-17-11(16)14-13-10(15)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,15)/b14-13+
Standard InChI Key: VSGZNXWAYIXPIK-BUHFOSPRSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 235.24 | Molecular Weight (Monoisotopic): 235.0957 | AlogP: 3.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.09 |
| 1. Cappoen D, Majce V, Uythethofken C, Urankar D, Mathys V, Kočevar M, Verschaeve L, Polanc S, Huygen K, Košmrlj J.. (2014) Biological evaluation of diazene derivatives as anti-tubercular compounds., 74 [PMID:24448419] [10.1016/j.ejmech.2013.12.057] |
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