| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3645487
Max Phase: Preclinical
Molecular Formula: C19H21FN4S
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@H](c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)[C@H](F)C1
Standard InChI: InChI=1S/C19H21FN4S/c1-24-7-6-13(16(20)11-24)15-10-22-17-5-4-12(9-14(15)17)23-19(21)18-3-2-8-25-18/h2-5,8-10,13,16,22H,6-7,11H2,1H3,(H2,21,23)/t13-,16+/m0/s1
Standard InChI Key: LFGOMVLDONMIGT-XJKSGUPXSA-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 |
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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: 356.47 | Molecular Weight (Monoisotopic): 356.1471 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 3.34 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.02 |
References
| 1. (2013) Substituted indole compounds having NOS inhibitory activity, |
Source
Source(1):