| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799946
Max Phase: Preclinical
Molecular Formula: C76H118N16O23S2
Molecular Weight: 1688.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CCSCCOC(=O)c1ccc(C(C)(C)C)cc1)C(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/C76H118N16O23S2/c1-40(2)35-50(84-65(104)51(36-44-17-11-10-12-18-44)85-68(107)54(39-116)88-66(105)52(37-58(99)100)86-70(109)59(41(3)4)89-56(96)28-33-117-34-32-115-74(114)45-22-24-46(25-23-45)76(7,8)9)64(103)87-53(38-93)67(106)83-49(20-15-30-80-75(78)79)72(111)92-31-16-21-55(92)69(108)90-60(42(5)94)71(110)82-48(26-27-57(97)98)62(101)81-47(19-13-14-29-77)63(102)91-61(43(6)95)73(112)113/h10-12,17-18,22-25,40-43,47-55,59-61,93-95,116H,13-16,19-21,26-39,77H2,1-9H3,(H,81,101)(H,82,110)(H,83,106)(H,84,104)(H,85,107)(H,86,109)(H,87,103)(H,88,105)(H,89,96)(H,90,108)(H,91,102)(H,97,98)(H,99,100)(H,112,113)(H4,78,79,80)/t42-,43-,47+,48+,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+/m1/s1
Standard InChI Key: VUWGSFFDZZRXNE-IZKUFADQSA-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: 1688.00 | Molecular Weight (Monoisotopic): 1686.7997 | 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):