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ID: ALA4590333
Max Phase: Preclinical
Molecular Formula: C20H25F2N3
Molecular Weight: 345.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc(CCc2cc(CC[C@H]3CCN3C)cc(F)c2F)c1
Standard InChI: InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
Standard InChI Key: STGWAFUVRUKRNW-KRWDZBQOSA-N
Associated Targets(Human)
Nitric-oxide synthase, endothelial 1452 Activities
Nitric-oxide synthase, brain 1786 Activities
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Nitric oxide synthase, inducible 1636 Activities
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Associated Targets(non-human)
Nitric-oxide synthase, brain 2987 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 345.44 | Molecular Weight (Monoisotopic): 345.2017 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 4.35 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.40 |
References
| 1. Do HT, Li H, Chreifi G, Poulos TL, Silverman RB.. (2019) Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold., 62 (5): [PMID:30802056] [10.1021/acs.jmedchem.8b02032] |
Source
Source(1):