| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865432
Max Phase: Preclinical
Molecular Formula: C19H16FN7O
Molecular Weight: 377.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(CNc2ncc(F)cn2)cc1)c1ccc2nncn2c1
Standard InChI: InChI=1S/C19H16FN7O/c20-16-9-23-19(24-10-16)22-8-14-3-1-13(2-4-14)7-21-18(28)15-5-6-17-26-25-12-27(17)11-15/h1-6,9-12H,7-8H2,(H,21,28)(H,22,23,24)
Standard InChI Key: JZMQONSLCVIHLI-UHFFFAOYSA-N
Associated Targets(Human)
Protein ENL 186 Activities
Protein AF-9 111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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YEATS domain-containing protein 4 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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YEATS domain-containing protein 2 12 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: 377.38 | Molecular Weight (Monoisotopic): 377.1400 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 2.27 | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -2.07 |
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):