ID: ALA4292739
Chembl Id: CHEMBL4292739
PubChem CID: 57326410
Max Phase: Preclinical
Molecular Formula: C21H24O5
Molecular Weight: 356.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
Standard InChI: InChI=1S/C21H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,26-15(4)22)20(24)18(16)12-25-17/h7-13H,6H2,1-5H3/b8-7+,14-9+/t13-,21?/m0/s1
Standard InChI Key: OLECGRIPMRAFQX-HCCKBZNCSA-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: 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: 356.42 | Molecular Weight (Monoisotopic): 356.1624 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: 3.15 |
| 1. Hu C, Ma S.. (2018) Recent development of lipoxygenase inhibitors as anti-inflammatory agents., 9 (2): [PMID:30108915] [10.1039/C7MD00390K] |
Source(1):
