| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3675232
Max Phase: Preclinical
Molecular Formula: C19H24N4OS
Molecular Weight: 356.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\c1ccc2c(c1)OCCN2CCN1CCCC1)c1cccs1
Standard InChI: InChI=1S/C19H24N4OS/c20-19(18-4-3-13-25-18)21-15-5-6-16-17(14-15)24-12-11-23(16)10-9-22-7-1-2-8-22/h3-6,13-14H,1-2,7-12H2,(H2,20,21)
Standard InChI Key: NROWQKJIUNKMFX-UHFFFAOYSA-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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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: 356.49 | Molecular Weight (Monoisotopic): 356.1671 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.09 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 3.06 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.94 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):