ID: ALA3355910
Chembl Id: CHEMBL3355910
PubChem CID: 101886900
Max Phase: Preclinical
Molecular Formula: C15H20O5
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=C/C(=O)O)/C=C/C1(O)C(C)(C)CC(=O)C2OC21C
Standard InChI: InChI=1S/C15H20O5/c1-9(7-11(17)18)5-6-15(19)13(2,3)8-10(16)12-14(15,4)20-12/h5-7,12,19H,8H2,1-4H3,(H,17,18)/b6-5+,9-7-
Standard InChI Key: LTFJVAGATJTPPP-UQIVLYAPSA-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: 280.32 | Molecular Weight (Monoisotopic): 280.1311 | AlogP: 1.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.13 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: -1.46 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 2.03 |
| 1. Bellotti M, Salis A, Grozio A, Damonte G, Vigliarolo T, Galatini A, Zocchi E, Benatti U, Millo E.. (2015) Synthesis, structural characterization and effect on human granulocyte intracellular cAMP levels of abscisic acid analogs., 23 (1): [PMID:25496807] [10.1016/j.bmc.2014.11.035] |
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