| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3763533
Max Phase: Preclinical
Molecular Formula: C16H25NO4
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)C1=CCCCC1
Standard InChI: InChI=1S/C16H25NO4/c1-10(2)13-9-21-16(20)17(13)15(19)11(3)14(18)12-7-5-4-6-8-12/h7,10-11,13-14,18H,4-6,8-9H2,1-3H3/t11-,13+,14-/m0/s1
Standard InChI Key: VKUFVKYLFZVBDA-YUTCNCBUSA-N
Associated Targets(Human)
IL6ST Tclin Interleukin-6 receptor subunit beta (58 Activities)
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 295.38 | Molecular Weight (Monoisotopic): 295.1784 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.62 |
References
| 1. Singh S, Gajulapati V, Gajulapati K, Goo JI, Park YH, Jung HY, Lee SY, Choi JH, Kim YK, Lee K, Heo TH, Choi Y.. (2016) Structure-activity relationship study of a series of novel oxazolidinone derivatives as IL-6 signaling blockers., 26 (4): [PMID:26810262] [10.1016/j.bmcl.2016.01.016] |
Source
Source(1):