ID: ALA3632677
Chembl Id: CHEMBL3632677
PubChem CID: 122194656
Max Phase: Preclinical
Molecular Formula: C24H24O4
Molecular Weight: 376.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CC(CO)c1cccc(OCc2ccccc2)c1)OCc1ccccc1
Standard InChI: InChI=1S/C24H24O4/c25-16-22(15-24(26)28-18-20-10-5-2-6-11-20)21-12-7-13-23(14-21)27-17-19-8-3-1-4-9-19/h1-14,22,25H,15-18H2
Standard InChI Key: YVOTUGOPAZKAEW-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.45 | Molecular Weight (Monoisotopic): 376.1675 | AlogP: 4.48 | #Rotatable Bonds: 9 |
| 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: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | 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] |
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