| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588080
Max Phase: Preclinical
Molecular Formula: C19H30N4O4S
Molecular Weight: 410.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(S(=O)(=O)CCCN2CCCC2)CC1)c1cc(C2CC2)on1
Standard InChI: InChI=1S/C19H30N4O4S/c24-19(17-14-18(27-21-17)15-4-5-15)20-16-6-11-23(12-7-16)28(25,26)13-3-10-22-8-1-2-9-22/h14-16H,1-13H2,(H,20,24)
Standard InChI Key: VZXMBUKWSAMLKJ-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: 410.54 | Molecular Weight (Monoisotopic): 410.1988 | AlogP: 1.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.75 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 8.58 | CX LogP: -0.19 | CX LogD: -1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.06 |
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):