| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531336
Max Phase: Preclinical
Molecular Formula: C19H21Cl2N3
Molecular Weight: 289.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc2cc(-c3ccc4c(c3)CCC4N)ccc12.Cl.Cl
Standard InChI: InChI=1S/C19H19N3.2ClH/c1-11-8-19(21)22-18-10-13(2-5-15(11)18)12-3-6-16-14(9-12)4-7-17(16)20;;/h2-3,5-6,8-10,17H,4,7,20H2,1H3,(H2,21,22);2*1H
Standard InChI Key: LVCPCMIYFGZWNB-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: 289.38 | Molecular Weight (Monoisotopic): 289.1579 | AlogP: 3.74 | #Rotatable Bonds: 1 |
| 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: 9.52 | CX LogP: 3.73 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 0.18 |
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):