| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397073
Max Phase: Preclinical
Molecular Formula: C92H151N25O28S
Molecular Weight: 2087.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)CCC/C=C\CCC[C@@](C)(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](CCSC)C(=O)N[C@@H](CCCCN)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/C92H151N25O28S/c1-12-50(8)72-85(140)109-59(41-47(2)3)78(133)108-61(44-69(126)127)81(136)116-91(9,35-18-15-13-14-16-19-36-92(10,89(145)114-72)115-80(135)56(29-33-68(124)125)104-82(137)63-25-22-39-117(63)86(141)62(43-65(96)119)110-75(130)55(28-32-67(122)123)102-73(128)52(94)26-31-66(120)121)88(144)111-60(42-51-45-99-46-101-51)79(134)113-71(49(6)7)83(138)105-54(27-30-64(95)118)74(129)103-53(24-21-38-100-90(97)98)77(132)112-70(48(4)5)84(139)106-57(34-40-146-11)76(131)107-58(87(142)143)23-17-20-37-93/h13-14,45-50,52-63,70-72H,12,15-44,93-94H2,1-11H3,(H2,95,118)(H2,96,119)(H,99,101)(H,102,128)(H,103,129)(H,104,137)(H,105,138)(H,106,139)(H,107,131)(H,108,133)(H,109,140)(H,110,130)(H,111,144)(H,112,132)(H,113,134)(H,114,145)(H,115,135)(H,116,136)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,142,143)(H4,97,98,100)/b14-13-/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-,91-,92-/m0/s1
Standard InChI Key: BWAUBHBHMPBZIF-KMQOOQHBSA-N
Associated Targets(Human)
Catenin beta-1 517 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: 2087.43 | Molecular Weight (Monoisotopic): 2086.0881 | 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. Hahne G, Grossmann TN.. (2013) Direct targeting of β-catenin: Inhibition of protein-protein interactions for the inactivation of Wnt signaling., 21 (14): [PMID:23566764] [10.1016/j.bmc.2013.02.050] |
Source
Source(1):