| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3977689
Max Phase: Preclinical
Molecular Formula: C13H23N7O4
Molecular Weight: 341.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13
Standard InChI: InChI=1S/C13H23N7O4/c1-6(2)16-11(21)24-5-7-8-13(19-9(14)18-8)12(22,23)3-4-20(13)10(15)17-7/h6-8,22-23H,3-5H2,1-2H3,(H2,15,17)(H,16,21)(H3,14,18,19)/t7-,8-,13-/m0/s1
Standard InChI Key: WZHKKWRCGDGTQN-UPFKWVMWSA-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
| 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: 341.37 | Molecular Weight (Monoisotopic): 341.1812 | AlogP: -2.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 165.82 | Molecular Species: BASE | HBA: 6 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 9.02 | CX LogP: -1.24 | CX LogD: -4.13 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.26 | Np Likeness Score: 1.48 |
References
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source
Source(1):