| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA126036
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
Standard InChI: InChI=1S/C13H18O4/c1-2-3-4-5-6-8-9(7-14)11(16)13-12(17-13)10(8)15/h5-6,11-14,16H,2-4,7H2,1H3/b6-5+/t11-,12-,13+/m0/s1
Standard InChI Key: QRJUHUFPQZMOKS-LXXZJSEWSA-N
Associated Targets(Human)
SKW 6.4 75 Activities
Jurkat 10389 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 |
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Properties
| Molecular Weight: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 0.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 2.72 |
References
| 1. Kakeya H, Miyake Y, Shoji M, Kishida S, Hayashi Y, Kataoka T, Osada H.. (2003) Novel non-peptide inhibitors targeting death receptor-mediated apoptosis., 13 (21): [PMID:14552771] [10.1016/j.bmcl.2003.08.003] |
Source
Source(1):