| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870019
Max Phase: Preclinical
Molecular Formula: C18H19N7O
Molecular Weight: 349.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(CNC2=NCCN2)cc1)c1ccc2nncn2c1
Standard InChI: InChI=1S/C18H19N7O/c26-17(15-5-6-16-24-23-12-25(16)11-15)21-9-13-1-3-14(4-2-13)10-22-18-19-7-8-20-18/h1-6,11-12H,7-10H2,(H,21,26)(H2,19,20,22)
Standard InChI Key: ZCGWUZNIDBDYSR-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: 349.40 | Molecular Weight (Monoisotopic): 349.1651 | AlogP: 0.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.71 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 11.10 | CX LogP: -0.28 | CX LogD: -2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.68 |
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):