| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281322
Max Phase: Preclinical
Molecular Formula: C28H31ClO10
Molecular Weight: 563.00
Associated Items:
Representations
Canonical SMILES: C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(Cl)CC=CC(=O)[C@]12C
Standard InChI: InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26-,27+,28-/m0/s1
Standard InChI Key: YNEPXUIPALKHAU-KLWPSQLOSA-N
Associated Targets(Human)
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 |
|---|
Properties
| Molecular Weight: 563.00 | Molecular Weight (Monoisotopic): 562.1606 | AlogP: 0.97 | #Rotatable Bonds: 0 |
| Polar Surface Area: 145.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.21 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: 3.88 |
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):