ID: ALA123059
Chembl Id: CHEMBL123059
PubChem CID: 10130903
Max Phase: Preclinical
Molecular Formula: C13H16O4
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
Standard InChI: InChI=1S/C13H16O4/c1-2-3-4-5-6-8-9(7-14)11(16)13-12(17-13)10(8)15/h5-6,12-14H,2-4,7H2,1H3/b6-5+/t12-,13+/m0/s1
Standard InChI Key: SSJOEBXWRKPZFZ-JQSFKPKSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 236.27 | Molecular Weight (Monoisotopic): 236.1049 | AlogP: 0.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.38 | CX Basic pKa: ┄ | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: 2.08 |
| 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] |
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