| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863719
Max Phase: Preclinical
Molecular Formula: C18H19N5O
Molecular Weight: 321.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(CN2CCC2)cc1)c1ccc2nncn2c1
Standard InChI: InChI=1S/C18H19N5O/c24-18(16-6-7-17-21-20-13-23(17)12-16)19-10-14-2-4-15(5-3-14)11-22-8-1-9-22/h2-7,12-13H,1,8-11H2,(H,19,24)
Standard InChI Key: XCHVKCPMWXBIRJ-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 |
|---|
YEATS domain-containing protein 4 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
YEATS domain-containing protein 2 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 321.38 | Molecular Weight (Monoisotopic): 321.1590 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 8.36 | CX LogP: 0.43 | CX LogD: -0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.29 |
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):