| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3675241
Max Phase: Preclinical
Molecular Formula: C20H26N4S2
Molecular Weight: 386.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCC1CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21
Standard InChI: InChI=1S/C20H26N4S2/c1-23-9-2-4-16(23)8-10-24-11-13-26-19-14-15(6-7-17(19)24)22-20(21)18-5-3-12-25-18/h3,5-7,12,14,16H,2,4,8-11,13H2,1H3,(H2,21,22)
Standard InChI Key: IXAGWAZITAGGPU-UHFFFAOYSA-N
Associated Targets(Human)
Nitric-oxide synthase, endothelial 1452 Activities
Nitric-oxide synthase, brain 1786 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nitric oxide synthase, inducible 1636 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 386.59 | Molecular Weight (Monoisotopic): 386.1599 | AlogP: 4.18 | #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: 9.52 | CX LogP: 3.70 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.42 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):