| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530134
Max Phase: Preclinical
Molecular Formula: C17H16ClN3
Molecular Weight: 297.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc2cc(-c3ccc(Cl)c(CN)c3)ccc12
Standard InChI: InChI=1S/C17H16ClN3/c1-10-6-17(20)21-16-8-12(2-4-14(10)16)11-3-5-15(18)13(7-11)9-19/h2-8H,9,19H2,1H3,(H2,20,21)
Standard InChI Key: INYSWISCOURXPI-UHFFFAOYSA-N
Associated Targets(non-human)
Nitric-oxide synthase, brain 2987 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 297.79 | Molecular Weight (Monoisotopic): 297.1033 | AlogP: 3.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.93 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 3.79 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.58 |
References
| 1. Cinelli MA, Reidl CT, Li H, Chreifi G, Poulos TL, Silverman RB.. (2020) First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate., 63 (9): [PMID:32302123] [10.1021/acs.jmedchem.9b01573] |
Source
Source(1):