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ID: ALA4451948
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)ccc1O
Standard InChI: InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)9-8-16(22)7-5-15-6-10-18(23)19(11-15)24-4/h5-11,23H,1-4H3/b7-5+,9-8+
Standard InChI Key: FVCYSHIIMOFVLY-ZIRGRKGMSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
A549/CDDP 63 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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A549 127892 Activities
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Thioredoxin reductase 269 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 3.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.94 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: 0.37 |
References
| 1. Ai Y, Zhu B, Ren C, Kang F, Li J, Huang Z, Lai Y, Peng S, Ding K, Tian J, Zhang Y.. (2016) Discovery of New Monocarbonyl Ligustrazine-Curcumin Hybrids for Intervention of Drug-Sensitive and Drug-Resistant Lung Cancer., 59 (5): [PMID:26891099] [10.1021/acs.jmedchem.5b01203] |
Source
Source(1):