| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855926
Max Phase: Preclinical
Molecular Formula: C15H14N4OS
Molecular Weight: 298.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
Standard InChI: InChI=1S/C15H14N4OS/c1-21-13-5-2-11(3-6-13)8-16-15(20)12-4-7-14-18-17-10-19(14)9-12/h2-7,9-10H,8H2,1H3,(H,16,20)
Standard InChI Key: QCHDHUWMPWGETQ-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: 298.37 | Molecular Weight (Monoisotopic): 298.0888 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 2.19 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -2.44 |
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):