| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087893
Max Phase: Preclinical
Molecular Formula: C26H29ClF2N4OS
Molecular Weight: 482.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
Standard InChI: InChI=1S/C26H28F2N4OS.ClH/c27-26(28)8-6-20(7-9-26)32-15-22(17-2-1-3-18(11-17)24(29)34)21-5-4-16(10-23(21)32)12-31-25(33)19-13-30-14-19;/h1-5,10-11,15,19-20,30H,6-9,12-14H2,(H2,29,34)(H,31,33);1H
Standard InChI Key: PEVVRBMOQKMWJG-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: 482.60 | Molecular Weight (Monoisotopic): 482.1952 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.08 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 9.40 | CX LogP: 3.44 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.79 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):