| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793143
Max Phase: Preclinical
Molecular Formula: C78H132N16O21S2
Molecular Weight: 1694.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)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
Standard InChI: InChI=1S/C78H132N16O21S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-33-62(101)115-39-40-117-45-58(91-68(104)54(41-46(2)3)87-69(105)55(42-50-28-21-20-22-29-50)88-71(107)57(44-116)90-70(106)56(43-61(99)100)89-74(110)63(80)47(4)5)72(108)86-53(31-26-37-83-78(81)82)76(112)94-38-27-32-59(94)73(109)92-64(48(6)95)75(111)85-52(34-35-60(97)98)66(102)84-51(30-24-25-36-79)67(103)93-65(49(7)96)77(113)114/h20-22,28-29,46-49,51-59,63-65,95-96,116H,8-19,23-27,30-45,79-80H2,1-7H3,(H,84,102)(H,85,111)(H,86,108)(H,87,105)(H,88,107)(H,89,110)(H,90,106)(H,91,104)(H,92,109)(H,93,103)(H,97,98)(H,99,100)(H,113,114)(H4,81,82,83)/t48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59+,63+,64+,65+/m1/s1
Standard InChI Key: CNEVFHKIISBUHO-CZUGXGRMSA-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: 1694.14 | Molecular Weight (Monoisotopic): 1692.9194 | 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):