| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3896454
Max Phase: Preclinical
Molecular Formula: C16H27N7O4
Molecular Weight: 381.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1N[C@H]2[C@H](COC(=O)NC3CCCCC3)NC(=N)N3CCC(O)(O)[C@]23N1
Standard InChI: InChI=1S/C16H27N7O4/c17-12-21-11-10(8-27-14(24)19-9-4-2-1-3-5-9)20-13(18)23-7-6-15(25,26)16(11,23)22-12/h9-11,25-26H,1-8H2,(H2,18,20)(H,19,24)(H3,17,21,22)/t10-,11-,16-/m0/s1
Standard InChI Key: DMNGGGFGCGRWLA-MMPTUQATSA-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: 381.44 | Molecular Weight (Monoisotopic): 381.2125 | AlogP: -1.47 | #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: 9.06 | CX LogP: -0.22 | CX LogD: -2.88 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: 1.22 |
References
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source
Source(1):