| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874423
Max Phase: Preclinical
Molecular Formula: C20H16F2N6O
Molecular Weight: 394.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(CNc2nc(F)ccc2F)cc1)c1ccc2nncn2c1
Standard InChI: InChI=1S/C20H16F2N6O/c21-16-6-7-17(22)26-19(16)23-9-13-1-3-14(4-2-13)10-24-20(29)15-5-8-18-27-25-12-28(18)11-15/h1-8,11-12H,9-10H2,(H,23,26)(H,24,29)
Standard InChI Key: WCEQKLJWPGILSP-UHFFFAOYSA-N
Associated Targets(Human)
Protein ENL 186 Activities
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 |
|---|
Properties
| Molecular Weight: 394.39 | Molecular Weight (Monoisotopic): 394.1354 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.19 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.96 |
References
| 1. Ma XR, Xu L, Xu S, Klein BJ, Wang H, Das S, Li K, Yang KS, Sohail S, Chapman A, Kutateladze TG, Shi X, Liu WR, Wen H.. (2021) Discovery of Selective Small-Molecule Inhibitors for the ENL YEATS Domain., 64 (15.0): [PMID:34279931] [10.1021/acs.jmedchem.1c00367] |
Source
Source(1):