| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4862032
Max Phase: Preclinical
Molecular Formula: C17H18N6O
Molecular Weight: 322.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1CC(=N)N
Standard InChI: InChI=1S/C17H18N6O/c1-11-2-3-12(6-14(11)7-15(18)19)8-20-17(24)13-4-5-16-22-21-10-23(16)9-13/h2-6,9-10H,7-8H2,1H3,(H3,18,19)(H,20,24)
Standard InChI Key: KHKLRVUYCNWDFV-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: 322.37 | Molecular Weight (Monoisotopic): 322.1542 | AlogP: 1.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.16 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 12.27 | CX LogP: -0.10 | CX LogD: -2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.81 |
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):