ID: ALA122483
Chembl Id: CHEMBL122483
PubChem CID: 44348168
Max Phase: Preclinical
Molecular Formula: C9H10O4
Molecular Weight: 182.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
Standard InChI: InChI=1S/C9H10O4/c1-2-4-5(3-10)7(12)9-8(13-9)6(4)11/h2,7-10,12H,1,3H2/t7-,8-,9+/m0/s1
Standard InChI Key: HRKFTINWPSGQMU-XHNCKOQMSA-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: 182.17 | Molecular Weight (Monoisotopic): 182.0579 | AlogP: -0.83 | #Rotatable Bonds: 2 |
| 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: 13.37 | CX Basic pKa: ┄ | CX LogP: -0.72 | CX LogD: -0.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: 2.89 |
| 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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