ID: ALA4643118
Chembl Id: CHEMBL4643118
PubChem CID: 101067095
Max Phase: Preclinical
Molecular Formula: C8H9NO4
Molecular Weight: 183.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)/C=C1/OC(=O)N2CCC[C@@H]12
Standard InChI: InChI=1S/C8H9NO4/c10-7(11)4-6-5-2-1-3-9(5)8(12)13-6/h4-5H,1-3H2,(H,10,11)/b6-4+/t5-/m0/s1
Standard InChI Key: FTPAEYFNPBMTQF-WHEKYOLUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 183.16 | Molecular Weight (Monoisotopic): 183.0532 | AlogP: 0.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.11 | CX Basic pKa: ┄ | CX LogP: -0.02 | CX LogD: -3.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.60 | Np Likeness Score: 0.33 |
| 1. Huang F, Hu H, Wang K, Peng C, Xu W, Zhang Y, Gao J, Liu Y, Zhou H, Huang R, Li M, Shen J, Xu Y.. (2020) Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach., 63 (13): [PMID:32459096] [10.1021/acs.jmedchem.0c00372] |
| 2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L.. (2022) Fragment-to-Lead Medicinal Chemistry Publications in 2020., 65 (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803] |
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