| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187730
Max Phase: Preclinical
Molecular Formula: C30H24N2O8
Molecular Weight: 540.53
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1
Standard InChI: InChI=1S/C30H24N2O8/c31-20-6-1-17(2-7-20)26-27(23-11-8-21(33)15-24(23)40-30(26)38)28(35)18-3-9-22(10-4-18)39-14-13-32-16-19(29(36)37)5-12-25(32)34/h1-11,15,33H,12-14,16,31H2,(H,36,37)
Standard InChI Key: FNTLYEBGPROJEG-UHFFFAOYSA-N
Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MRC5 (9203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PGR Tclin Progesterone receptor (8562 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ishikawa (877 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Breast carcinoma cell (217 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: | 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: 540.53 | Molecular Weight (Monoisotopic): 540.1533 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 160.37 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 2.85 | CX LogP: 2.21 | CX LogD: -1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: 0.22 |
References
| 1. Kurtanović N, Tomašević N, Matić S, Mitrović MM, Kostić DA, Sabatino M, Antonini L, Ragno R, Mladenović M.. (2022) Human estrogen receptor α antagonists, part 2: Synthesis driven by rational design, in vitro antiproliferative, and in vivo anticancer evaluation of innovative coumarin-related antiestrogens as breast cancer suppressants., 227 [PMID:34710747] [10.1016/j.ejmech.2021.113869] |
Source
Source(1):