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ID: ALA3675245
Max Phase: Preclinical
Molecular Formula: C18H22N4O2S2
Molecular Weight: 390.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O
Standard InChI: InChI=1S/C18H22N4O2S2/c1-21(12-17(23)24)6-7-22-8-10-26-16-11-13(4-5-14(16)22)20-18(19)15-3-2-9-25-15/h2-5,9,11H,6-8,10,12H2,1H3,(H2,19,20)(H,23,24)
Standard InChI Key: GBISUSYSGDLKKW-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: 390.53 | Molecular Weight (Monoisotopic): 390.1184 | AlogP: 2.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.16 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 9.59 | CX LogP: 0.72 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.79 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):