| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4458532
Max Phase: Preclinical
Molecular Formula: C25H32N8O5
Molecular Weight: 524.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
Standard InChI: InChI=1S/C25H32N8O5/c1-23(2)9-8-12-13(4-3-5-14(12)23)20(36)29-16-11-33-22(27)28-15(10-32-17(34)6-7-18(32)35)19-24(33,25(16,37)38)31-21(26)30-19/h3-5,15-16,19,37-38H,6-11H2,1-2H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t15-,16-,19-,24-/m0/s1
Standard InChI Key: IQHONDJJWBQSAN-GJFMVHJQSA-N
Associated Targets(Human)
Sodium channel protein type VII alpha subunit 136 Activities
Sodium channel protein type IV alpha subunit 583 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sodium channel protein type VIII alpha subunit 249 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: Unknown | 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: 524.58 | Molecular Weight (Monoisotopic): 524.2496 | AlogP: -1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 193.97 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 8.76 | CX LogP: -0.57 | CX LogD: -2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: 0.76 |
References
| 1. Mulcahy JV, Pajouhesh H, Beckley JT, Delwig A, Du Bois J, Hunter JC.. (2019) Challenges and Opportunities for Therapeutics Targeting the Voltage-Gated Sodium Channel Isoform NaV1.7., 62 (19): [PMID:31012583] [10.1021/acs.jmedchem.8b01906] |
Source
Source(1):