| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397074
Max Phase: Preclinical
Molecular Formula: C34H35NO15
Molecular Weight: 697.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
Standard InChI: InChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3/t12-,18-,26+,27-,28+,31-,33+,34-/m1/s1
Standard InChI Key: QAXIGMXDHAMYPV-SUPQFOESSA-N
Associated Targets(Human)
Catenin beta-1 517 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 697.65 | Molecular Weight (Monoisotopic): 697.2007 | AlogP: -0.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 244.68 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.90 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.21 | Np Likeness Score: 1.64 |
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):