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ID: ALA3736055
Max Phase: Preclinical
Molecular Formula: C21H27Cl2N3O
Molecular Weight: 335.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
Standard InChI: InChI=1S/C21H25N3O.2ClH/c1-24(2)12-4-6-16-5-3-7-19(13-16)25-15-17-8-9-18-10-11-21(22)23-20(18)14-17;;/h3,5,7-11,13-14H,4,6,12,15H2,1-2H3,(H2,22,23);2*1H
Standard InChI Key: IYJHVLSTLKYBPQ-UHFFFAOYSA-N
Associated Targets(non-human)
Nos2 Nitric oxide synthase, inducible (3573 Activities)
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
| 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: 335.45 | Molecular Weight (Monoisotopic): 335.1998 | AlogP: 3.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.38 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 4.14 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | 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):