| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784853
Max Phase: Preclinical
Molecular Formula: C78H132N16O22S2
Molecular Weight: 1710.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)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
Standard InChI: InChI=1S/C78H132N16O22S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-63(102)116-39-40-118-46-51(80)66(103)87-57(43-62(100)101)71(108)91-59(45-117)73(110)89-56(42-50-28-21-20-22-29-50)70(107)88-55(41-47(2)3)69(106)90-58(44-95)72(109)86-54(31-26-37-83-78(81)82)76(113)94-38-27-32-60(94)74(111)92-64(48(4)96)75(112)85-53(34-35-61(98)99)67(104)84-52(30-24-25-36-79)68(105)93-65(49(5)97)77(114)115/h20-22,28-29,47-49,51-60,64-65,95-97,117H,6-19,23-27,30-46,79-80H2,1-5H3,(H,84,104)(H,85,112)(H,86,109)(H,87,103)(H,88,107)(H,89,110)(H,90,106)(H,91,108)(H,92,111)(H,93,105)(H,98,99)(H,100,101)(H,114,115)(H4,81,82,83)/t48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,64+,65+/m1/s1
Standard InChI Key: AFJAARVFXCOBMM-NSSLRNDLSA-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: 1710.14 | Molecular Weight (Monoisotopic): 1708.9144 | 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):