ID: ALA3632674
Chembl Id: CHEMBL3632674
PubChem CID: 11638724
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OCC(CO)c1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C21H26O4/c1-21(2,3)20(23)25-15-18(13-22)17-9-11-19(12-10-17)24-14-16-7-5-4-6-8-16/h4-12,18,22H,13-15H2,1-3H3
Standard InChI Key: CIAYTQKJSWSNDK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.11 |
| 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] |
| 2. 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] |
| 3. 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] |
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