ID: ALA3632678
Chembl Id: CHEMBL3632678
PubChem CID: 122194657
Max Phase: Preclinical
Molecular Formula: C23H22O3
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CC(CO)c1ccc(-c2ccccc2)cc1)OCc1ccccc1
Standard InChI: InChI=1S/C23H22O3/c24-16-22(15-23(25)26-17-18-7-3-1-4-8-18)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22,24H,15-17H2
Standard InChI Key: GBAGIMPDUQDCGG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 346.43 | Molecular Weight (Monoisotopic): 346.1569 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: 0.04 |
| 1. Rossi D, Talman V, Gennas GBA, Marra A, Picconi P, Nasti R, Serra M, Ann J, Amadio M, Pascale A, Tuominen RK, Yli-Kauhaluoma J, Lee J, Collina S. (2015) Beyond the affinity for protein kinase C: exploring 2-phenyl-3-hydroxypropyl pivalate analogues as C1 domain-targeting ligands, 6 (4): [10.1039/C4MD00564C] |
Source(1):
