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ID: ALA4458105
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Unknown
Associated Items:
ID: ALA4458105
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc1OC
Standard InChI: InChI=1S/C20H22N2O3/c1-13-14(2)22-18(15(3)21-13)10-9-17(23)8-6-16-7-11-19(24-4)20(12-16)25-5/h6-12H,1-5H3/b8-6+,10-9+
Standard InChI Key: YOCGGLQIEICLAY-QGHYKFKQSA-N
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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 |
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 |
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Molecular Weight: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 3.71 | #Rotatable Bonds: 6 |
Polar Surface Area: 61.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 2.70 | CX LogD: 2.70 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 0.05 |
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(1):