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ID: ALA3735289
Max Phase: Preclinical
Molecular Formula: C18H20Cl3N3O
Molecular Weight: 327.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
Standard InChI: InChI=1S/C18H18ClN3O.2ClH/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12;;/h2-9,21H,10-11H2,1H3,(H2,20,22);2*1H
Standard InChI Key: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Associated Targets(Human)
NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)
ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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Associated Targets(non-human)
Nos2 Nitric oxide synthase, inducible (3573 Activities)
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Nos1 Nitric-oxide synthase, brain (2987 Activities)
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NOS3 Nitric-oxide synthase, endothelial (692 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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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: 327.82 | Molecular Weight (Monoisotopic): 327.1138 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.43 | CX LogP: 3.63 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.67 |
References
| 1. Cinelli MA, Li H, Pensa AV, Kang S, Roman LJ, Martásek P, Poulos TL, Silverman RB.. (2015) Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase., 58 (21): [PMID:26469213] [10.1021/acs.jmedchem.5b01330] |
Source
Source(1):