| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402975
Max Phase: Preclinical
Molecular Formula: C74H115N27O22S2Se2
Molecular Weight: 1956.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2C[Se][Se]CC(NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O
Standard InChI: InChI=1S/C74H115N27O22S2Se2/c1-4-5-6-7-8-11-20-101-27-56(106)88-44(21-38-25-85-41-15-10-9-14-40(38)41)63(114)87-37(3)60(111)89-42(16-12-18-83-73(78)79)61(112)93-47(24-57(107)108)66(117)91-45(22-39-26-82-35-86-39)64(115)94-48(28-102)67(118)90-43(17-13-19-84-74(80)81)62(113)100-54-34-127-126-33-53(99-59(110)36(2)75)70(121)92-46(23-55(76)105)65(116)98-52(32-125-124-31-51(58(77)109)97-71(54)122)69(120)95-49(29-103)68(119)96-50(30-104)72(101)123/h9-10,14-15,25-26,35-37,42-54,85,102-104H,4-8,11-13,16-24,27-34,75H2,1-3H3,(H2,76,105)(H2,77,109)(H,82,86)(H,87,114)(H,88,106)(H,89,111)(H,90,118)(H,91,117)(H,92,121)(H,93,112)(H,94,115)(H,95,120)(H,96,119)(H,97,122)(H,98,116)(H,99,110)(H,100,113)(H,107,108)(H4,78,79,83)(H4,80,81,84)/t36-,37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53?,54?/m0/s1
Standard InChI Key: CZTXXRSBQGMQNS-JIRGCIJQSA-N
Associated Targets(non-human)
Sodium channel protein type II alpha subunit 191 Activities
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: 1956.96 | Molecular Weight (Monoisotopic): 1957.6482 | 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. Walewska A, Han TS, Zhang MM, Yoshikami D, Bulaj G, Rolka K.. (2013) Expanding chemical diversity of conotoxins: peptoid-peptide chimeras of the sodium channel blocker μ-KIIIA and its selenopeptide analogues., 65 [PMID:23707919] [10.1016/j.ejmech.2013.04.041] |
Source
Source(1):