| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093974
Max Phase: Preclinical
Molecular Formula: C28H32ClN9S2
Molecular Weight: 557.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CNc5nnc(N)s5)cc43)CC2)n(C)n1.Cl
Standard InChI: InChI=1S/C28H31N9S2.ClH/c1-17-12-25(35(2)34-17)36-10-8-21(9-11-36)37-16-23(19-4-3-5-20(14-19)26(29)38)22-7-6-18(13-24(22)37)15-31-28-33-32-27(30)39-28;/h3-7,12-14,16,21H,8-11,15H2,1-2H3,(H2,29,38)(H2,30,32)(H,31,33);1H
Standard InChI Key: UXKOVPRAJHSOIW-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: 557.75 | Molecular Weight (Monoisotopic): 557.2144 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.84 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 4.41 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.57 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):