| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089081
Max Phase: Preclinical
Molecular Formula: C28H35N5O3S2
Molecular Weight: 553.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(CNC(=O)C3CN(C)C3)cc21
Standard InChI: InChI=1S/C28H35N5O3S2/c1-18-14-32(38(3,35)36)10-9-25(18)33-17-24(20-5-4-6-21(12-20)27(29)37)23-8-7-19(11-26(23)33)13-30-28(34)22-15-31(2)16-22/h4-8,11-12,17-18,22,25H,9-10,13-16H2,1-3H3,(H2,29,37)(H,30,34)
Standard InChI Key: KJHFQHDJOYRTPR-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: 553.75 | Molecular Weight (Monoisotopic): 553.2181 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 7.91 | CX LogP: 1.77 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.44 | Np Likeness Score: -1.10 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):