| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875436
Max Phase: Preclinical
Molecular Formula: C27H46O3
Molecular Weight: 418.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)(CCCCCCO)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O3/c1-25-15-12-20(29)18-19(25)8-9-21-22-10-11-24(26(22,2)16-13-23(21)25)27(3,30)14-6-4-5-7-17-28/h8,20-24,28-30H,4-7,9-18H2,1-3H3/t20-,21-,22-,23-,24?,25-,26-,27?/m0/s1
Standard InChI Key: TZQMDXPSIZYUCJ-HKIFLSDQSA-N
Associated Targets(non-human)
Smoothened homolog 1243 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: 418.66 | Molecular Weight (Monoisotopic): 418.3447 | AlogP: 5.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 2.67 |
References
| 1. Zhao F, Wu Y, Zhou F, Xue D, Zhao S, Lu W, Liu X, Hu T, Qiu Y, Li R, Gu T, Xu Y, Xu F, Zhong G, Jiang Z, Zhao S, Tao H.. (2021) Elucidation of Distinct Modular Assemblies of Smoothened Receptor by Bitopic Ligand Measurement., 64 (18.0): [PMID:34492176] [10.1021/acs.jmedchem.1c01220] |
Source
Source(1):