| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217630
Max Phase: Preclinical
Molecular Formula: C25H30O7
Molecular Weight: 442.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(=O)O[C@@H]1Cc2cc3ccoc3cc2[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]12
Standard InChI: InChI=1S/C25H30O7/c1-24-9-5-10-25(2,23(28)30-4)22(24)19(32-21(27)7-6-20(26)29-3)13-16-12-15-8-11-31-18(15)14-17(16)24/h8,11-12,14,19,22H,5-7,9-10,13H2,1-4H3/t19-,22-,24-,25-/m1/s1
Standard InChI Key: NGHCPVQRPAJTPA-YGKWIVMXSA-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: 442.51 | Molecular Weight (Monoisotopic): 442.1992 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: 1.89 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00354K] |
Source
Source(1):