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ID: ALA3645475
Max Phase: Preclinical
Molecular Formula: C19H22N4S
Molecular Weight: 338.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
Standard InChI: InChI=1S/C19H22N4S/c1-23-8-2-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19(20)18-5-3-9-24-18/h3,5-7,9,11-12,15,21H,2,4,8,10H2,1H3,(H2,20,22)/t15-/m1/s1
Standard InChI Key: NXMUTZARWRLWNI-OAHLLOKOSA-N
Associated Targets(Human)
Nitric-oxide synthase, brain 1786 Activities
Nitric-oxide synthase, endothelial 1452 Activities
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Associated Targets(non-human)
Serotonin 1b (5-HT1b) receptor 2343 Activities
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5-hydroxytryptamine 1D receptor 16 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: 338.48 | Molecular Weight (Monoisotopic): 338.1565 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| 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: 9.65 | CX LogP: 3.65 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.93 |
References
| 1. (2013) Substituted indole compounds having NOS inhibitory activity, |
Source
Source(1):