ID: ALA1796023
Chembl Id: CHEMBL1796023
PubChem CID: 53329232
Max Phase: Preclinical
Molecular Formula: C17H16O5
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1
Standard InChI: InChI=1S/C17H16O5/c1-21-14-9-12(8-13(18)10-14)15(19)5-3-11-4-6-17(22-2)16(20)7-11/h3-10,18,20H,1-2H3/b5-3+
Standard InChI Key: ZPDRRRPQEDFFBY-HWKANZROSA-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: 300.31 | Molecular Weight (Monoisotopic): 300.0998 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.81 | CX Basic pKa: ┄ | CX LogP: 2.97 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 0.59 |
| 1. Reyes-Ramírez A, Leyte-Lugo M, Figueroa M, Serrano-Alba T, González-Andrade M, Mata R.. (2011) Synthesis, biological evaluation, and docking studies of gigantol analogs as calmodulin inhibitors., 46 (7): [PMID:21514702] [10.1016/j.ejmech.2011.03.057] |
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