| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271777
Chembl Id: CHEMBL5271777
Max Phase: Preclinical
Molecular Formula: C17H19NO5
Molecular Weight: 317.34
Associated Items:
Names and Identifiers
Canonical SMILES: CO[C@H]1C=C[C@@]23c4cc5c(cc4C(O)N(C[C@@H]2O)[C@H]3C1)OCO5
Standard InChI: InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15-,16?,17-/m0/s1
Standard InChI Key: ZSTPNQLNQBRLQF-UVAXBNHUSA-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: 317.34 | Molecular Weight (Monoisotopic): 317.1263 | AlogP: 0.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.71 | CX Basic pKa: 7.04 | CX LogP: 0.46 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 2.64 |
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):