| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3764562
Max Phase: Preclinical
Molecular Formula: C17H29NO4
Molecular Weight: 311.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CCCCC)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C
Standard InChI: InChI=1S/C17H29NO4/c1-6-7-8-9-12(4)15(19)13(5)16(20)18-14(11(2)3)10-22-17(18)21/h11,13-15,19H,4,6-10H2,1-3,5H3/t13-,14+,15+/m1/s1
Standard InChI Key: UDXWSYOXIRPYFK-ILXRZTDVSA-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: 311.42 | Molecular Weight (Monoisotopic): 311.2097 | AlogP: 3.12 | #Rotatable Bonds: 8 |
| 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: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: 0.95 |
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):