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ID: ALA4449970
Max Phase: Preclinical
Molecular Formula: C21H23N3O
Molecular Weight: 333.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(CN)c3)ccc12
Standard InChI: InChI=1S/C21H23N3O/c1-13-8-21(23)24-19-10-16(4-6-18(13)19)15-5-7-20(17(9-15)11-22)25-12-14-2-3-14/h4-10,14H,2-3,11-12,22H2,1H3,(H2,23,24)
Standard InChI Key: YJCSKOOAQMAARS-UHFFFAOYSA-N
Associated Targets(Human)
NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)
NOS3 Tchem Nitric-oxide synthase, endothelial (1452 Activities)
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NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
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NOS1 Tchem Nitric oxide sythases; iNOS & nNOS (685 Activities)
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Associated Targets(non-human)
Nos1 Nitric-oxide synthase, brain (2987 Activities)
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Nos2 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: 333.44 | Molecular Weight (Monoisotopic): 333.1841 | 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: 3.81 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.39 |
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):