| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193972
Max Phase: Preclinical
Molecular Formula: C22H22FN5O
Molecular Weight: 391.45
Associated Items:
Representations
Canonical SMILES: CN1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)c3cncnc23)CC1
Standard InChI: InChI=1S/C22H22FN5O/c1-28-6-4-14(5-7-28)18-12-26-22(19-11-24-13-27-21(18)19)25-10-17-9-15-8-16(23)2-3-20(15)29-17/h2-4,8,11-13,17H,5-7,9-10H2,1H3,(H,25,26)
Standard InChI Key: HQECZDLCJWLHIF-UHFFFAOYSA-N
Associated Targets(Human)
Polycomb protein EED 645 Activities
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: 391.45 | Molecular Weight (Monoisotopic): 391.1808 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.28 | CX LogP: 2.54 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -0.86 |
References
| 1. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL.. (2022) Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs., 231 [PMID:35093670] [10.1016/j.ejmech.2022.114144] |
Source
Source(1):