| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788718
Max Phase: Preclinical
Molecular Formula: C83H140N16O23S2
Molecular Weight: 1794.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCSCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
Standard InChI: InChI=1S/C83H140N16O23S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-67(108)122-42-44-124-43-38-64(103)96-68(51(4)5)79(117)93-60(47-66(106)107)75(113)95-62(49-123)77(115)92-59(46-54-30-23-22-24-31-54)74(112)91-58(45-50(2)3)73(111)94-61(48-100)76(114)90-57(33-28-40-87-83(85)86)81(119)99-41-29-34-63(99)78(116)97-69(52(6)101)80(118)89-56(36-37-65(104)105)71(109)88-55(32-26-27-39-84)72(110)98-70(53(7)102)82(120)121/h22-24,30-31,50-53,55-63,68-70,100-102,123H,8-21,25-29,32-49,84H2,1-7H3,(H,88,109)(H,89,118)(H,90,114)(H,91,112)(H,92,115)(H,93,117)(H,94,111)(H,95,113)(H,96,103)(H,97,116)(H,98,110)(H,104,105)(H,106,107)(H,120,121)(H4,85,86,87)/t52-,53-,55+,56+,57+,58+,59+,60+,61+,62+,63+,68+,69+,70+/m1/s1
Standard InChI Key: YTXHAYBPNLYSJQ-KCNCSHMQSA-N
Associated Targets(Human)
Gap junction alpha-1 protein 92 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: 1794.26 | Molecular Weight (Monoisotopic): 1792.9719 | 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. Yang, Sung-Hyun, Clemett, Connor A., Brimble, Margaret A., O'Carroll, Simon J., Harris, Paul W. R.. (2020) Synthesis and biological evaluation of S-lipidated lipopeptides of a connexin 43 channel inhibitory peptide, 11 (9): [PMID:33479696] [10.1039/d0md00172d] |
Source
Source(1):