| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218488
Max Phase: Preclinical
Molecular Formula: C27H38N2O5
Molecular Weight: 470.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
Standard InChI: InChI=1S/C27H38N2O5/c1-25(2,3)34-24(32)29-12-7-11-28-23(31)27(5)10-6-9-26(4)19-16-21-17(8-13-33-21)14-18(19)15-20(30)22(26)27/h8,13-14,16,20,22,30H,6-7,9-12,15H2,1-5H3,(H,28,31)(H,29,32)/t20-,22-,26-,27-/m1/s1
Standard InChI Key: OLNDKXQMPBUDDL-SXRLTGKGSA-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: 470.61 | Molecular Weight (Monoisotopic): 470.2781 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.48 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: 1.13 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00354K] |
Source
Source(1):