ID: ALA121734
Chembl Id: CHEMBL121734
PubChem CID: 10464548
Max Phase: Preclinical
Molecular Formula: C7H8O4
Molecular Weight: 156.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(CO)[C@H](O)[C@H]2O[C@@H]12
Standard InChI: InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,5-8,10H,2H2/t5-,6-,7+/m0/s1
Standard InChI Key: RZGZRGXCPXHJFW-LYFYHCNISA-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: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 156.14 | Molecular Weight (Monoisotopic): 156.0423 | AlogP: -1.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.39 | CX Basic pKa: ┄ | CX LogP: -1.25 | CX LogD: -1.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: 3.38 |
| 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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