| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211566
Max Phase: Preclinical
Molecular Formula: C22H27NO5
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4oc(C)nc4cc3C[C@@H](OC(C)=O)[C@@H]12
Standard InChI: InChI=1S/C22H27NO5/c1-12-23-16-9-14-10-18(28-13(2)24)19-21(3,15(14)11-17(16)27-12)7-6-8-22(19,4)20(25)26-5/h9,11,18-19H,6-8,10H2,1-5H3/t18-,19-,21-,22-/m1/s1
Standard InChI Key: VSOVKZXONKYDSI-UGESXGAOSA-N
Associated Targets(Human)
Zinc finger protein GLI1 201 Activities
Molecule Features
| Natural Product: No | 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: 385.46 | Molecular Weight (Monoisotopic): 385.1889 | AlogP: 3.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.92 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: 1.69 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00354K] |
Source
Source(1):