| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088996
Max Phase: Preclinical
Molecular Formula: C26H26N8S3
Molecular Weight: 546.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNc4nnc(N)s4)ccc23)c1
Standard InChI: InChI=1S/C26H26N8S3/c27-23(35)18-3-1-2-17(13-18)21-15-34(19-6-9-33(10-7-19)26-29-8-11-36-26)22-12-16(4-5-20(21)22)14-30-25-32-31-24(28)37-25/h1-5,8,11-13,15,19H,6-7,9-10,14H2,(H2,27,35)(H2,28,31)(H,30,32)
Standard InChI Key: YKAYFPBDKZDVDF-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: 546.75 | Molecular Weight (Monoisotopic): 546.1443 | AlogP: 5.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.91 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 3.16 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -1.73 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):