| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4850847
Max Phase: Preclinical
Molecular Formula: C27H24F4N6O3
Molecular Weight: 556.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC1(O)CC1)C23
Standard InChI: InChI=1S/C27H24F4N6O3/c28-19-1-2-20-15(3-6-40-20)17(19)9-33-25-34-10-18-16-8-32-21(27(29,30)31)7-14(16)11-36(12-26(39)4-5-26)24(38)22-23(18)37(25)13-35-22/h1-2,7-8,10,13,22-23,39H,3-6,9,11-12H2,(H,33,34)
Standard InChI Key: CLBKJQMFRXONEW-UHFFFAOYSA-N
Associated Targets(Human)
KARPAS-422 454 Activities
Polycomb protein EED 645 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 556.52 | Molecular Weight (Monoisotopic): 556.1846 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.87 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.56 | Np Likeness Score: -0.02 |
References
| 1. Rej RK, Wang C, Lu J, Wang M, Petrunak E, Zawacki KP, McEachern D, Yang CY, Wang L, Li R, Chinnaswamy K, Wen B, Sun D, Stuckey JA, Zhou Y, Chen J, Tang G, Wang S.. (2021) Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression., 64 (19.0): [PMID:34613724] [10.1021/acs.jmedchem.1c01059] |
Source
Source(1):