ID: ALA1796022
Chembl Id: CHEMBL1796022
Cas Number: 101-81-5
PubChem CID: 7580
Product Number: S24205
Max Phase: Preclinical
Molecular Formula: C13H12
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Cc2ccccc2)cc1
Standard InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
Standard InChI Key: CZZYITDELCSZES-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: 168.24 | Molecular Weight (Monoisotopic): 168.0939 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: -0.17 |
| 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] |
| 2. PubChem BioAssay data set, |
Source(2):
