| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4207442
Max Phase: Preclinical
Molecular Formula: C14H22N6O3
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCCN/C(N)=N/O)C(=O)NCc1ccncc1
Standard InChI: InChI=1S/C14H22N6O3/c1-10(21)19-12(3-2-6-17-14(15)20-23)13(22)18-9-11-4-7-16-8-5-11/h4-5,7-8,12,23H,2-3,6,9H2,1H3,(H,18,22)(H,19,21)(H3,15,17,20)/t12-/m0/s1
Standard InChI Key: SSOXDJFUFBLYBJ-LBPRGKRZSA-N
Associated Targets(non-human)
Nitric-oxide synthase, endothelial 692 Activities
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: 322.37 | Molecular Weight (Monoisotopic): 322.1753 | AlogP: -0.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 141.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 7.23 | CX LogP: -1.75 | CX LogD: -1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.14 | Np Likeness Score: -0.58 |
References
| 1. Fernandez Diaz-Rullo F, Zamberlan F, Mewis RE, Fekete M, Broche L, Cheyne LA, Dall'Angelo S, Duckett SB, Dawson D, Zanda M.. (2017) Synthesis and hyperpolarisation of eNOS substrates for quantification of NO production by 1H NMR spectroscopy., 25 (10): [PMID:28365086] [10.1016/j.bmc.2017.03.041] |
Source
Source(1):