| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3983577
Max Phase: Preclinical
Molecular Formula: C14H23N7O4
Molecular Weight: 353.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1N[C@H]2[C@H](COC(=O)N3CCCC3)NC(=N)N3CCC(O)(O)[C@]23N1
Standard InChI: InChI=1S/C14H23N7O4/c15-10-18-9-8(7-25-12(22)20-4-1-2-5-20)17-11(16)21-6-3-13(23,24)14(9,21)19-10/h8-9,23-24H,1-7H2,(H2,16,17)(H3,15,18,19)/t8-,9-,14-/m0/s1
Standard InChI Key: XKWZBFOVGJBRTN-FZNYLWTLSA-N
Associated Targets(Human)
Sodium channel protein type IV alpha subunit 583 Activities
Associated Targets(non-human)
Sodium channel protein type IV alpha subunit 55 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: 353.38 | Molecular Weight (Monoisotopic): 353.1812 | AlogP: -2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 157.03 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.77 | CX Basic pKa: 9.18 | CX LogP: -1.39 | CX LogD: -4.23 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.27 | Np Likeness Score: 1.31 |
References
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source
Source(1):