| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180356
Max Phase: Preclinical
Molecular Formula: C94H136N26O24S2
Molecular Weight: 2078.41
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN)CSC/C=C\CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
Standard InChI: InChI=1S/C94H136N26O24S2/c1-9-50(8)78-91(141)113-62(34-47(2)3)82(132)112-65(38-75(127)128)84(134)116-67(44-145-32-14-15-33-146-45-68(87(137)119-78)115-80(130)60(26-29-74(125)126)108-88(138)69-23-17-31-120(69)92(142)66(106-73(124)43-104-72(123)39-95)36-52-41-103-57-21-13-11-19-55(52)57)86(136)111-64(37-53-42-100-46-105-53)85(135)118-76(48(4)5)89(139)109-59(24-27-70(96)121)79(129)107-58(22-16-30-101-94(98)99)81(131)117-77(49(6)7)90(140)114-63(35-51-40-102-56-20-12-10-18-54(51)56)83(133)110-61(93(143)144)25-28-71(97)122/h10-15,18-21,40-42,46-50,58-69,76-78,102-103H,9,16-17,22-39,43-45,95H2,1-8H3,(H2,96,121)(H2,97,122)(H,100,105)(H,104,123)(H,106,124)(H,107,129)(H,108,138)(H,109,139)(H,110,133)(H,111,136)(H,112,132)(H,113,141)(H,114,140)(H,115,130)(H,116,134)(H,117,131)(H,118,135)(H,119,137)(H,125,126)(H,127,128)(H,143,144)(H4,98,99,101)/b15-14-/t50-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,76-,77-,78-/m0/s1
Standard InChI Key: SPSOTCAUEZKCMR-JNDLGXLNSA-N
Associated Targets(Human)
Catenin beta-1 517 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 2078.41 | Molecular Weight (Monoisotopic): 2076.9662 | 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. Koelman EMR, Yeste-Vázquez A, Grossmann TN.. (2022) Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling., 70 [PMID:35841828] [10.1016/j.bmc.2022.116920] |
Source
Source(1):