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ID: ALA1088250
Max Phase: Preclinical
Molecular Formula: C15H15N5O3
Molecular Weight: 313.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cn2c(n1)CCCC2
Standard InChI: InChI=1S/C15H15N5O3/c21-15(13-10-19-8-2-1-3-14(19)17-13)18-16-9-11-4-6-12(7-5-11)20(22)23/h4-7,9-10H,1-3,8H2,(H,18,21)/b16-9+
Standard InChI Key: QSBHBOFBILEDFY-CXUHLZMHSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 313.32 | Molecular Weight (Monoisotopic): 313.1175 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 3.70 | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -2.04 |
References
| 1. Ozdemir A, Turan-Zitouni G, Asim Kaplancikli Z, Işcan G, Khan S, Demirci F.. (2010) Synthesis and the selective antifungal activity of 5,6,7,8-tetrahydroimidazo[1,2-a]pyridine derivatives., 45 (5): [PMID:20106559] [10.1016/j.ejmech.2009.12.023] |
