| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645807
Max Phase: Preclinical
Molecular Formula: C23H21N3O7S
Molecular Weight: 483.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=CC(=O)C(c2ccc(CN3CCOCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)=C1
Standard InChI: InChI=1S/C23H21N3O7S/c27-19-5-8-23(28)21(14-19)16-1-2-17(15-25-9-11-33-12-10-25)22(13-16)24-34(31,32)20-6-3-18(4-7-20)26(29)30/h1-8,13-14,24H,9-12,15H2
Standard InChI Key: GDHNIVUOAKJYSI-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETD7 390 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: 483.50 | Molecular Weight (Monoisotopic): 483.1100 | AlogP: 2.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: 3.91 | CX LogP: 2.84 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.01 |
References
| 1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H.. (2020) Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors., 30 (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061] |
Source
Source(1):