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ID: ALA461849
Max Phase: Preclinical
Molecular Formula: C12H18N4O3
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCO/N=[N+](\[O-])N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C12H18N4O3/c1-18-11-19-13-16(17)15-9-7-14(8-10-15)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/b16-13-
Standard InChI Key: WDLSJXAJLBJJHW-SSZFMOIBSA-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: 266.30 | Molecular Weight (Monoisotopic): 266.1379 | AlogP: 1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.37 | Molecular Species: ACID | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 2.52 | CX LogP: -0.54 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.26 | Np Likeness Score: -0.86 |
References
| 1. Konter J, Möllmann U, Lehmann J.. (2008) NO-donors. Part 17: Synthesis and antimicrobial activity of novel ketoconazole-NO-donor hybrid compounds., 16 (17): [PMID:18710813] [10.1016/j.bmc.2008.05.008] |
