| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3675243
Max Phase: Preclinical
Molecular Formula: C19H26N4S2
Molecular Weight: 374.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
Standard InChI: InChI=1S/C19H26N4S2/c1-3-22(4-2)9-10-23-11-13-25-18-14-15(7-8-16(18)23)21-19(20)17-6-5-12-24-17/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H2,20,21)
Standard InChI Key: KVJVXERVBNBTLK-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: 374.58 | Molecular Weight (Monoisotopic): 374.1599 | AlogP: 4.04 | #Rotatable Bonds: 7 |
| 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: 9.51 | CX LogP: 3.89 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.94 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):