| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283723
Max Phase: Preclinical
Molecular Formula: C24H22N4O
Molecular Weight: 382.47
Associated Items:
Representations
Canonical SMILES: N#Cc1c2c(c3cccn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
Standard InChI: InChI=1S/C24H22N4O/c25-14-21-20-10-12-27(16-18-6-2-1-3-7-18)17-22(20)23-9-4-11-28(23)24(21)26-15-19-8-5-13-29-19/h1-9,11,13,26H,10,12,15-17H2
Standard InChI Key: UNQGINDEMSQFID-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: 382.47 | Molecular Weight (Monoisotopic): 382.1794 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 3.52 | CX LogD: 3.46 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.63 |
References
| 1. Tomassi S, Romanelli A, Zwergel C, Valente S, Mai A.. (2021) Polycomb Repressive Complex 2 Modulation through the Development of EZH2-EED Interaction Inhibitors and EED Binders., 64 (16.0): [PMID:34351144] [10.1021/acs.jmedchem.1c00226] |
Source
Source(1):