| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576240
Max Phase: Preclinical
Molecular Formula: C19H24N4O4S
Molecular Weight: 404.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)cc1
Standard InChI: InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24)
Standard InChI Key: VYWACYQGNDEUMV-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SMYD3 260 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: 404.49 | Molecular Weight (Monoisotopic): 404.1518 | AlogP: 1.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.53 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 9.07 | CX LogP: 0.41 | CX LogD: -1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.89 |
References
| 1. Su DS, Qu J, Schulz M, Blackledge CW, Yu H, Zeng J, Burgess J, Reif A, Stern M, Nagarajan R, Pappalardi MB, Wong K, Graves AP, Bonnette W, Wang L, Elkins P, Knapp-Reed B, Carson JD, McHugh C, Mohammad H, Kruger R, Luengo J, Heerding DA, Creasy CL.. (2020) Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors., 11 (2): [PMID:32071679] [10.1021/acsmedchemlett.9b00493] |
Source
Source(1):