| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3645467
Max Phase: Preclinical
Molecular Formula: C18H22N4S
Molecular Weight: 326.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCc1c[nH]c2ccc(C/N=C(\N)c3cccs3)cc12
Standard InChI: InChI=1S/C18H22N4S/c1-22(2)8-7-14-12-20-16-6-5-13(10-15(14)16)11-21-18(19)17-4-3-9-23-17/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H2,19,21)
Standard InChI Key: MREAZLKXMZLQRI-UHFFFAOYSA-N
Associated Targets(Human)
Nitric-oxide synthase, brain 1786 Activities
Nitric-oxide synthase, endothelial 1452 Activities
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Associated Targets(non-human)
5-hydroxytryptamine 1D receptor 16 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: 326.47 | Molecular Weight (Monoisotopic): 326.1565 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 3.08 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -1.01 |
References
| 1. (2013) Substituted indole compounds having NOS inhibitory activity, |
Source
Source(1):