| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ilsophysalin B
ID: ALA5280113
Chembl Id: CHEMBL5280113
Max Phase: Preclinical
Molecular Formula: C28H30O9
Molecular Weight: 510.54
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@]12C(=O)CC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
Standard InChI: InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1
Standard InChI Key: HRUAQJXBUYEBPK-DNJDGUCCSA-N
Alternative Forms
Associated Targets(Human)
GLI1 Tchem Zinc finger protein GLI1 (201 Activities)
Molecule Features
| Natural Product: Yes | 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 |
|---|
Calculated Properties
| Molecular Weight: 510.54 | Molecular Weight (Monoisotopic): 510.1890 | AlogP: 1.56 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 125.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.22 | CX Basic pKa: ┄ | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: 3.90 |
References
| 1. Feng Z, Zhu S, Li W, Yao M, Song H, Wang RB.. (2022) Current approaches and strategies to identify Hedgehog signaling pathway inhibitors for cancer therapy., 244 [PMID:36332550] [10.1016/j.ejmech.2022.114867] |
Source
Source(1):