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ID: ALA1095376
Max Phase: Preclinical
Molecular Formula: C16H15N5O
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1
Standard InChI: InChI=1S/C16H15N5O/c17-9-12-4-6-13(7-5-12)10-18-20-16(22)14-11-21-8-2-1-3-15(21)19-14/h4-7,10-11H,1-3,8H2,(H,20,22)/b18-10+
Standard InChI Key: CLILXCBSFZLAFR-VCHYOVAHSA-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: 293.33 | Molecular Weight (Monoisotopic): 293.1277 | AlogP: 1.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 3.70 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -2.11 |
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] |
