| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091776
Max Phase: Preclinical
Molecular Formula: C32H43N5O3S2
Molecular Weight: 609.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(C)(=O)=O)CC4)c3c2)C1
Standard InChI: InChI=1S/C32H43N5O3S2/c1-3-4-5-6-14-35-20-26(21-35)32(38)34-19-23-10-11-28-29(24-8-7-9-25(18-24)31(33)41)22-37(30(28)17-23)27-12-15-36(16-13-27)42(2,39)40/h7-11,17-18,22,26-27H,3-6,12-16,19-21H2,1-2H3,(H2,33,41)(H,34,38)
Standard InChI Key: WENRHQFJKNRYMD-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: 609.86 | Molecular Weight (Monoisotopic): 609.2807 | AlogP: 4.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 100.67 | Molecular Species: BASE | 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: 8.56 | CX LogP: 3.50 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -1.29 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):