| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214812
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
Standard InChI: InChI=1S/C21H26O4/c1-4-24-19(23)21(3)8-5-7-20(2)15-12-17-13(6-9-25-17)10-14(15)11-16(22)18(20)21/h6,9-10,12,16,18,22H,4-5,7-8,11H2,1-3H3/t16-,18-,20-,21-/m1/s1
Standard InChI Key: ZZKPMJAVTVNSGB-KRZXBLKESA-N
Associated Targets(Human)
Zinc finger protein GLI1 201 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HUVEC 11049 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 3.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 2.11 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00354K] |
Source
Source(1):