| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211975
Max Phase: Preclinical
Molecular Formula: C20H19NO5
Molecular Weight: 353.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
Standard InChI: InChI=1S/C20H19NO5/c1-13-18(12-25-16-9-7-14(8-10-16)20(22)24-3)26-19(21-13)15-5-4-6-17(11-15)23-2/h4-11H,12H2,1-3H3
Standard InChI Key: SYFIGKNOBXITNY-UHFFFAOYSA-N
Associated Targets(Human)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
THRA Tclin Thyroid hormone receptor alpha (894 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RXRA Tclin Retinoid X receptor alpha (3637 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK-293T (167025 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VDR Tclin Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Luciferin 4-monooxygenase (162 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: 353.37 | Molecular Weight (Monoisotopic): 353.1263 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.79 | 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: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.85 |
References
| 1. Teske KA, Bogart JW, Arnold LA.. (2018) Novel VDR antagonists based on the GW0742 scaffold., 28 (3): [PMID:29287957] [10.1016/j.bmcl.2017.12.041] |
Source
Source(1):