| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563960
Max Phase: Preclinical
Molecular Formula: C23H38N4O4S
Molecular Weight: 466.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
Standard InChI: InChI=1S/C23H38N4O4S/c1-16(2)14-24-19-7-3-17(4-8-19)15-32(29,30)27-11-9-20(10-12-27)25-23(28)21-13-22(31-26-21)18-5-6-18/h13,16-20,24H,3-12,14-15H2,1-2H3,(H,25,28)/t17-,19-
Standard InChI Key: QOAQQBRCZKPZOI-UAPYVXQJSA-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: 466.65 | Molecular Weight (Monoisotopic): 466.2614 | AlogP: 2.88 | #Rotatable Bonds: 9 |
| 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: 12.53 | CX Basic pKa: 11.05 | CX LogP: 1.47 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.41 |
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):