| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4475128
Max Phase: Preclinical
Molecular Formula: C75H126N22O17
Molecular Weight: 1607.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C75H126N22O17/c1-11-42(9)60(97-66(107)48(25-15-16-29-76)90-73(114)61(43(10)12-2)96-63(104)47(77)24-18-30-84-74(80)81)72(113)86-37-58(100)87-52(33-40(5)6)67(108)93-54(35-45-22-17-21-44-20-13-14-23-46(44)45)69(110)94-55(36-59(101)102)70(111)89-50(27-28-57(78)99)65(106)92-53(34-41(7)8)68(109)95-56(38-98)71(112)88-49(26-19-31-85-75(82)83)64(105)91-51(62(79)103)32-39(3)4/h13-14,17,20-23,39-43,47-56,60-61,98H,11-12,15-16,18-19,24-38,76-77H2,1-10H3,(H2,78,99)(H2,79,103)(H,86,113)(H,87,100)(H,88,112)(H,89,111)(H,90,114)(H,91,105)(H,92,106)(H,93,108)(H,94,110)(H,95,109)(H,96,104)(H,97,107)(H,101,102)(H4,80,81,84)(H4,82,83,85)/t42-,43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
Standard InChI Key: HWXDKKOUATZJDD-LTHHUOLNSA-N
Associated Targets(Human)
Sodium channel protein type I alpha subunit 483 Activities
Sodium channel protein type IX alpha subunit 8393 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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Sodium channel protein type V alpha subunit 3462 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 III alpha subunit 275 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sodium channel protein type II alpha subunit 504 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Sodium channel protein type 1 subunit alpha 8 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1607.97 | Molecular Weight (Monoisotopic): 1606.9671 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Garrison CE, Guan W, Kato M, Tamsett T, Patel T, Sun Y, Pathak TP.. (2020) Structure-Activity Relationship Evaluation of Wasp Toxin β-PMTX Leads to Analogs with Superior Activity for Human Neuronal Sodium Channels., 11 (3): [PMID:32184969] [10.1021/acsmedchemlett.9b00415] |
Source
Source(1):