| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277974
Max Phase: Preclinical
Molecular Formula: C35H60N9O6+
Molecular Weight: 702.92
Associated Items:
Representations
Canonical SMILES: C=C(C)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
Standard InChI: InChI=1S/C35H59N9O6/c1-23(2)18-19-26(36)30(45)41-28(17-13-20-39-35(37)38)31(46)42-27(16-11-12-21-44(4,5)6)32(47)43-29(22-25-14-9-8-10-15-25)33(48)40-24(3)34(49)50-7/h8-10,14-15,24,26-29H,1,11-13,16-22,36H2,2-7H3,(H7-,37,38,39,40,41,42,43,45,46,47,48)/p+1/t24-,26-,27-,28-,29-/m0/s1
Standard InChI Key: CUERGQICWDVIQF-CISYKLKFSA-O
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: 702.92 | Molecular Weight (Monoisotopic): 702.4661 | AlogP: 0.18 | #Rotatable Bonds: 23 |
| Polar Surface Area: 230.62 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 11.50 | CX LogP: -3.42 | CX LogD: -7.15 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.02 | Np Likeness Score: 0.40 |
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):