| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269445
Max Phase: Preclinical
Molecular Formula: C19H17FN4O2
Molecular Weight: 352.37
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)[nH]1)c1c(F)ccc2c1CCO2
Standard InChI: InChI=1S/C19H17FN4O2/c1-11-12(3-2-7-21-11)15-10-23-19(24-18(15)25)22-9-14-13-6-8-26-17(13)5-4-16(14)20/h2-5,7,10H,6,8-9H2,1H3,(H2,22,23,24,25)/i9D2
Standard InChI Key: JDPYJBMTKJVOKT-KNXIQCGSSA-N
Associated Targets(Human)
Polycomb protein EED 645 Activities
KARPAS-422 454 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pfeiffer 261 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: | 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: 352.37 | Molecular Weight (Monoisotopic): 352.1336 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: 4.40 | CX LogP: 1.82 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.87 |
References
| 1. Liu KL, Zhu K, Zhang H.. (2022) An overview of the development of EED inhibitors to disable the PRC2 function., 13 (1.0): [PMID:35224495] [10.1039/d1md00274k] |
Source
Source(1):