ID: ALA1796016
Chembl Id: CHEMBL1796016
PubChem CID: 53329227
Max Phase: Preclinical
Molecular Formula: C15H14O3
Molecular Weight: 242.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc(CCc2ccc3c(c2)OCO3)c1
Standard InChI: InChI=1S/C15H14O3/c16-13-3-1-2-11(8-13)4-5-12-6-7-14-15(9-12)18-10-17-14/h1-3,6-9,16H,4-5,10H2
Standard InChI Key: YGEIWVIFYZOOKS-UHFFFAOYSA-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: 242.27 | Molecular Weight (Monoisotopic): 242.0943 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: ┄ | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: 0.38 |
| 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] |
Source(1):
