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ID: ALA1963156
Max Phase: Preclinical
Molecular Formula: C19H22N4O
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
Standard InChI: InChI=1S/C19H22N4O/c1-23-8-6-13(7-9-23)16-12-21-17-5-4-14(11-15(16)17)22-19(20)18-3-2-10-24-18/h2-5,10-13,21H,6-9H2,1H3,(H2,20,22)
Standard InChI Key: DUYGYKLNIICLLA-UHFFFAOYSA-N
Associated Targets(Human)
Nitric-oxide synthase, brain 1786 Activities
Nitric oxide synthase, inducible 1636 Activities
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Nitric-oxide synthase, endothelial 1452 Activities
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Associated Targets(non-human)
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: 322.41 | Molecular Weight (Monoisotopic): 322.1794 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.55 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 2.59 | CX LogD: 0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
References
| 1. (2013) Substituted indole compounds having NOS inhibitory activity, |
Source
Source(1):