| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4439442
Max Phase: Preclinical
Molecular Formula: C22H20N2O
Molecular Weight: 328.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc3ccccc3c2)nc1C
Standard InChI: InChI=1S/C22H20N2O/c1-15-16(2)24-22(17(3)23-15)13-12-21(25)11-9-18-8-10-19-6-4-5-7-20(19)14-18/h4-14H,1-3H3/b11-9+,13-12+
Standard InChI Key: REHRQNJOVLYKEG-GNDASISDSA-N
Associated Targets(Human)
A549/CDDP 63 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 328.42 | Molecular Weight (Monoisotopic): 328.1576 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -0.03 |
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):