| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587037
Max Phase: Preclinical
Molecular Formula: C20H32N4O4S
Molecular Weight: 424.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
Standard InChI: InChI=1S/C20H32N4O4S/c1-21-16-6-2-14(3-7-16)13-29(26,27)24-10-8-17(9-11-24)22-20(25)18-12-19(28-23-18)15-4-5-15/h12,14-17,21H,2-11,13H2,1H3,(H,22,25)/t14-,16-
Standard InChI Key: XHQSCCOKDDGBND-KOMQPUFPSA-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: 424.57 | Molecular Weight (Monoisotopic): 424.2144 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.54 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 10.69 | CX LogP: 0.25 | CX LogD: -2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.44 |
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):