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ID: ALA2431550
Max Phase: Preclinical
Molecular Formula: C21H21NO6
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C21H21NO6/c1-25-17-9-8-13(10-16(17)23)15-6-5-7-20(24)22(15)14-11-18(26-2)21(28-4)19(12-14)27-3/h5-12,23H,1-4H3
Standard InChI Key: HTDYMQCSVCEHBS-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: 383.40 | Molecular Weight (Monoisotopic): 383.1369 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.12 |
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):