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ID: ALA4588416
Max Phase: Preclinical
Molecular Formula: C20H23N3O
Molecular Weight: 321.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
Standard InChI: InChI=1S/C20H23N3O/c1-3-8-24-19-7-5-14(10-16(19)12-21)15-4-6-17-13(2)9-20(22)23-18(17)11-15/h4-7,9-11H,3,8,12,21H2,1-2H3,(H2,22,23)
Standard InChI Key: WKYWHPWEQYJUAT-UHFFFAOYSA-N
Associated Targets(Human)
Nitric-oxide synthase, brain 1786 Activities
Nitric-oxide synthase, endothelial 1452 Activities
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Associated Targets(non-human)
Nitric-oxide synthase, brain 2987 Activities
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Nitric oxide synthase, inducible 3573 Activities
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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 |
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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: 321.42 | Molecular Weight (Monoisotopic): 321.1841 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.16 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.90 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.40 |
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):