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ID: ALA2431553
Max Phase: Preclinical
Molecular Formula: C21H19NO6
Molecular Weight: 381.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-n2c(-c3ccc4c(c3)OCO4)cccc2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C21H19NO6/c1-24-18-10-14(11-19(25-2)21(18)26-3)22-15(5-4-6-20(22)23)13-7-8-16-17(9-13)28-12-27-16/h4-11H,12H2,1-3H3
Standard InChI Key: MOLYABATKVIDDB-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
SK-OV-3 52876 Activities
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Associated Targets(non-human)
H22 575 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 381.38 | Molecular Weight (Monoisotopic): 381.1212 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.29 |
References
| 1. Chen T, Luo Y, Hu Y, Yang B, Lu W.. (2013) Synthesis and biological evaluation of novel 1,6-diaryl pyridin-2(1H)-one analogs., 64 [PMID:23708235] [10.1016/j.ejmech.2013.04.008] |
Source
Source(1):