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ID: ALA4438715
Max Phase: Preclinical
Molecular Formula: C17H19Cl2N3
Molecular Weight: 263.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc2cc(-c3ccccc3CN)ccc12.Cl.Cl
Standard InChI: InChI=1S/C17H17N3.2ClH/c1-11-8-17(19)20-16-9-12(6-7-14(11)16)15-5-3-2-4-13(15)10-18;;/h2-9H,10,18H2,1H3,(H2,19,20);2*1H
Standard InChI Key: YWYOFTOARNUCCC-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: 263.34 | Molecular Weight (Monoisotopic): 263.1422 | AlogP: 3.25 | #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: 9.46 | CX LogP: 3.18 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.28 |
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):