| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857671
Max Phase: Preclinical
Molecular Formula: C22H23N7O
Molecular Weight: 401.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1cnc(NCc2ccc(CNC(=O)c3ccc4nncn4c3)cc2)nc1
Standard InChI: InChI=1S/C22H23N7O/c1-15(2)19-11-25-22(26-12-19)24-10-17-5-3-16(4-6-17)9-23-21(30)18-7-8-20-28-27-14-29(20)13-18/h3-8,11-15H,9-10H2,1-2H3,(H,23,30)(H,24,25,26)
Standard InChI Key: PUOHNKDLOSLJPB-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: 401.47 | Molecular Weight (Monoisotopic): 401.1964 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| 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: 13.86 | CX Basic pKa: 3.15 | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.75 |
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):