| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3675242
Max Phase: Preclinical
Molecular Formula: C20H26N4S2
Molecular Weight: 386.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\c1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1
Standard InChI: InChI=1S/C20H26N4S2/c21-20(18-5-4-13-25-18)22-16-6-7-17-19(15-16)26-14-12-24(17)11-10-23-8-2-1-3-9-23/h4-7,13,15H,1-3,8-12,14H2,(H2,21,22)
Standard InChI Key: CMQUGJAEZYYASW-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: 9.07 | CX LogP: 4.03 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.82 |
References
| 1. (2013) Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, |
Source
Source(1):