| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527163
Max Phase: Preclinical
Molecular Formula: C19H21N3
Molecular Weight: 291.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
Standard InChI: InChI=1S/C19H21N3/c1-3-13-4-5-14(9-16(13)11-20)15-6-7-17-12(2)8-19(21)22-18(17)10-15/h4-10H,3,11,20H2,1-2H3,(H2,21,22)
Standard InChI Key: XEKHNHNHDNWKRZ-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: 291.40 | Molecular Weight (Monoisotopic): 291.1735 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| 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: 9.24 | CX LogP: 4.14 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.23 |
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):