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ID: ALA601835
Max Phase: Preclinical
Molecular Formula: C15H18N4O
Molecular Weight: 270.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCC/C1=N\Nc1nc2ccccc2[nH]c1=O
Standard InChI: InChI=1S/C15H18N4O/c1-10-6-2-3-7-11(10)18-19-14-15(20)17-13-9-5-4-8-12(13)16-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,19)(H,17,20)/b18-11+
Standard InChI Key: RWGMQGUBIWNAPM-WOJGMQOQSA-N
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: 270.34 | Molecular Weight (Monoisotopic): 270.1481 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 2.29 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.84 |
References
| 1. Ajani OO, Obafemi CA, Nwinyi OC, Akinpelu DA.. (2010) Microwave assisted synthesis and antimicrobial activity of 2-quinoxalinone-3-hydrazone derivatives., 18 (1): [PMID:19948407] [10.1016/j.bmc.2009.10.064] |
