| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086700
Max Phase: Preclinical
Molecular Formula: C16H14N2OS
Molecular Weight: 282.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2[nH]cc(-c3cccc(C(N)=S)c3)c12
Standard InChI: InChI=1S/C16H14N2OS/c1-19-14-7-3-6-13-15(14)12(9-18-13)10-4-2-5-11(8-10)16(17)20/h2-9,18H,1H3,(H2,17,20)
Standard InChI Key: QGOBXNHIOMWGQL-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase ASH1L 468 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: 282.37 | Molecular Weight (Monoisotopic): 282.0827 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.33 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):