| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086723
Max Phase: Preclinical
Molecular Formula: C43H50N8O5S3
Molecular Weight: 855.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)CCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)c3cc(CNC(=O)c4c[nH]c5ccccc45)ccc23)c1
Standard InChI: InChI=1S/C43H50N8O5S3/c44-41(57)29-8-5-7-28(22-29)34-25-51(37-21-27(13-14-32(34)37)23-47-42(53)33-24-46-35-10-2-1-9-31(33)35)30-15-18-50(19-16-30)59(55,56)20-6-17-45-39(52)12-4-3-11-38-40-36(26-58-38)48-43(54)49-40/h1-2,5,7-10,13-14,21-22,24-25,30,36,38,40,46H,3-4,6,11-12,15-20,23,26H2,(H2,44,57)(H,45,52)(H,47,53)(H2,48,49,54)/t36-,38-,40-/m0/s1
Standard InChI Key: XDTYCQQRYXRSCT-FGECWFTNSA-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: 855.12 | Molecular Weight (Monoisotopic): 854.3066 | AlogP: 5.55 | #Rotatable Bonds: 16 |
| Polar Surface Area: 183.45 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 12.51 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 5 | Heavy Atoms: 59 | QED Weighted: 0.04 | Np Likeness Score: -1.07 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):