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ID: ALA188820
Max Phase: Preclinical
Molecular Formula: C11H13N3O
Molecular Weight: 203.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(c2ccccc2N)=N1
Standard InChI: InChI=1S/C11H13N3O/c1-8(15)14-7-6-11(13-14)9-4-2-3-5-10(9)12/h2-5H,6-7,12H2,1H3
Standard InChI Key: YZJALVOVCXHMKD-UHFFFAOYSA-N
Associated Targets(Human)
Nitric-oxide synthase, brain 1786 Activities
Nitric oxide synthase, inducible 1636 Activities
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Associated Targets(non-human)
Nitric-oxide synthase, brain 2987 Activities
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Kynurenine 3-monooxygenase 207 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 203.25 | Molecular Weight (Monoisotopic): 203.1059 | AlogP: 1.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: -0.68 |
References
| 1. Camacho ME, León J, Entrena A, Velasco G, Carrión MD, Escames G, Vivó A, Acuña-Castroviejo D, Gallo MA, Espinosa A.. (2004) 4,5-dihydro-1H-pyrazole derivatives with inhibitory nNOS activity in rat brain: synthesis and structure-activity relationships., 47 (23): [PMID:15509163] [10.1021/jm0407714] |
| 2. Carrión MD, Chayah M, Entrena A, López A, Gallo MA, Acuña-Castroviejo D, Camacho ME.. (2013) Synthesis and biological evaluation of 4,5-dihydro-1H-pyrazole derivatives as potential nNOS/iNOS selective inhibitors. Part 2: Influence of diverse substituents in both the phenyl moiety and the acyl group., 21 (14): [PMID:23735830] [10.1016/j.bmc.2013.05.016] |
Source
Source(1):