| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3675254
Max Phase: Preclinical
Molecular Formula: C17H22N4S2
Molecular Weight: 346.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1CCSc2ccc(/N=C(\N)c3cccs3)cc21
Standard InChI: InChI=1S/C17H22N4S2/c1-20(2)7-8-21-9-11-23-15-6-5-13(12-14(15)21)19-17(18)16-4-3-10-22-16/h3-6,10,12H,7-9,11H2,1-2H3,(H2,18,19)
Standard InChI Key: LWYBYZGSMWKVOK-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 346.53 | Molecular Weight (Monoisotopic): 346.1286 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.86 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.85 | CX LogP: 3.18 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -2.04 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):