| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875840
Max Phase: Preclinical
Molecular Formula: C16H16N6O
Molecular Weight: 308.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
Standard InChI: InChI=1S/C16H16N6O/c17-14(18)7-11-1-3-12(4-2-11)8-19-16(23)13-5-6-15-21-20-10-22(15)9-13/h1-6,9-10H,7-8H2,(H3,17,18)(H,19,23)
Standard InChI Key: UVHMKSXLPYZERP-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: 308.35 | Molecular Weight (Monoisotopic): 308.1386 | AlogP: 1.14 | #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: 13.90 | CX Basic pKa: 12.27 | CX LogP: -0.62 | CX LogD: -2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.79 |
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):